ChemSpider 2D Image | 27X3V737WH | C12H8O4

27X3V737WH

  • Molecular FormulaC12H8O4
  • Average mass216.189 Da
  • Monoisotopic mass216.042252 Da
  • ChemSpider ID61394

More details:






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

27X3V737WH
2H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-
2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy- [ACD/Index Name]
482-48-4 [RN]
5-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one
5-Methoxy-2H-furo[2,3-h]-1-benzopyran-2-one
5-Methoxy-2H-furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
5-Methoxy-2H-furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
5-Méthoxy-2H-furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
IN00248; isobergapten
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006248 [DBID]
KBio1_001192 [DBID]
KBio2_001110 [DBID]
KBio2_003678 [DBID]
KBio2_006246 [DBID]
KBio3_002172 [DBID]
KBioGR_001929 [DBID]
KBioSS_001110 [DBID]
MLS000574855 [DBID]
SDCCGMLS-0066519.P001 [DBID]
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  • Miscellaneous
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound Toxin, Toxin-Target Database T3D0816
  • Gas Chromatography
    • Retention Index (Kovats):

      1901 (estimated with error: 89) NIST Spectra mainlib_241171, replib_10102
    • Retention Index (Normal Alkane):

      2016 (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: 60 C; End T: 280 C; End time: 30 min; CAS no: 482484; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 20(9), 2006, 820-826.) NIST Spectra nist ri
      2015.1 (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: 2 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 5 min; CAS no: 482484; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chouchi, D.; Barth, D.; Reverchon, E.; Porta, G.D., Bigarade peel oil fractionation by supercritical carbon dioxide desorption, J. Agric. Food Chem., 44, 1996, 1100-1104.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 412.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.2±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.41
ACD/KOC (pH 5.5): 401.03
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.41
ACD/KOC (pH 7.4): 401.03
Polar Surface Area: 49 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 158.0±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  536.9
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -5.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9507
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8035  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6454
   Biowin6 (MITI Non-Linear Model):   0.6201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6730
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00511 Pa (3.83E-005 mm Hg)
  Log Koa (Koawin est  ): 7.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000587 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3808 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  652.6
      Log Koc:  2.815 

 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 = 0.947 (BCF = 8.858)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+004  hours   (896.8 days)
    Half-Life from Model Lake : 2.349E+005  hours   (9788 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           2.04         1000       
   Water     28.2            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 471 hr




                    

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