ChemSpider 2D Image | Abieta-8,11,13-trien-18-al | C20H28O

Abieta-8,11,13-trien-18-al

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID4937340

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R)- [ACD/Index Name]
Abieta-8,11,13-trien-18-al [ACD/IUPAC Name]
Abieta-8,11,13-trien-18-al [German] [ACD/IUPAC Name]
Abiéta-8,11,13-trién-18-al [French] [ACD/IUPAC Name]
1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,10aα)]-
Podocarpa-8,11,13-trien-15-al, 13-isopropyl-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2221 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 210 C; CAS no: 13601882; Active phase: OV-101; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      2226 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 200 C; CAS no: 13601882; Active phase: OV-101; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      2976 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 200 C; CAS no: 13601882; Active phase: Carbowax 20M; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri
      2981 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 190 C; CAS no: 13601882; Active phase: Carbowax 20M; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Kosyukova, L.V.; Khorguani, T.V., Retention indices of diterpenes isolated from resins of coniferous trees, Zh. Anal. Khim., 44(9), 1989, 1309-1313, In original 1622-1626.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2241.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min)=>10C/min =>240C=>20C/min=>280C(10min); CAS no: 13601882; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri
      2254.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 0C (2 min) ^ 10 0C/min -> 240 0C ^ 20 0C/min -> 280 (10 min); CAS no: 13601882; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri
      2265 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 13601882; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      2259 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; End time: 30 min; CAS no: 13601882; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542.) NIST Spectra nist ri
      2260 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; End time: 30 min; CAS no: 13601882; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542.) NIST Spectra nist ri
      2263 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 13601882; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542.) NIST Spectra nist ri
      2275 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 130 0C ^ 5 0C/min -> 240 0C ^ 15 0C/min -> 320 0C (10 min); CAS no: 13601882; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Aumatell, M.R.; Buxaderas, S.; Lopez-Tamames, E., Assessment of some diterpenoids in commercial distilled gin, Anal. Chim. Acta, 628, 2008, 222-229.) NIST Spectra nist ri

    • Retention Index (Linear):

      2263 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 13601882; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 13601882; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) NIST Spectra nist ri
      2268 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 13601882; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 378.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 136.2±17.4 °C
Index of Refraction: 1.557
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21032.61
ACD/KOC (pH 5.5): 43242.71
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21032.61
ACD/KOC (pH 7.4): 43242.71
Polar Surface Area: 17 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 278.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-006  (Modified Grain method)
    Subcooled liquid VP: 6.91E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.06687
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10741 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.259E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -3.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.3204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9581
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00921 Pa (6.91E-005 mm Hg)
  Log Koa (Koawin est  ): 9.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.000508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.0391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8370 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.897E+004
      Log Koc:  4.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.127 (BCF = 1.341e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.61  hours   (1.942 days)
    Half-Life from Model Lake :      649.8  hours   (27.08 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0499          4.36         1000       
   Water     2.31            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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