ChemSpider 2D Image | (2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate | C26H34O6

(2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID10082710

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
(2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl acetate
2H-1-Benzopyran-2-one, 7-[[(1R,2S,4aS,6S,8aR)-6-(acetyloxy)decahydro-2-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]methoxy]- [ACD/Index Name]
Acétate de (2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tétraméthyl-5-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-(((2-oxo-2H-chromen-7-yl)oxy)methyl)decahydronaphthalen-2-yl acetate
[(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
72028-36-5 [RN]
Acetic acid (2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-(2-oxo-2H-chromen-7-yloxymethyl)-decahydro-naphthalen-2-yl ester

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

ZINC05222639 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 185.0±23.6 °C
    Index of Refraction: 1.572
    Molar Refractivity: 120.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2501.76
    ACD/KOC (pH 5.5): 9420.20
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2501.76
    ACD/KOC (pH 7.4): 9420.20
    Polar Surface Area: 82 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 364.8±5.0 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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  3.529
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6648 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0139
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8566  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4860
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1813
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 12.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.1987 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.446 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  879.3
      Log Koc:  2.944 

 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 = 2.169 (BCF = 147.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.038E+007  hours   (2.516E+006 days)
    Half-Life from Model Lake : 6.587E+008  hours   (2.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0211          0.763        1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  2.11            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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