ChemSpider 2D Image | Methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-3a,6,9b-trimethyl-3-{(2R)-1-[(2R,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-propanyl}-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]pro
panoate | C31H48O4

Methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-3a,6,9b-trimethyl-3-{(2R)-1-[(2R,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-propanyl}-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]pro panoate

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID552697
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, 2,3,3a,4,5,5a,6,7,8,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-[(1R)-1-methyl-2-[(2R,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl]ethyl]-, methyl ester, (3R,3aR ,5aS,6S,7S,9bR)- [ACD/Index Name]
1H-benz[e]indene-6-propanoic acid, 2,3,3a,4,5,5a,6,7,8,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-[1-methyl-2-[(2R,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl]ethyl]-, methyl ester, (3R,3aR,5aS,6S,7S,9bR)-
3-[(3R,3aR,5aS,6S,7S,9bR)-7-Isopropényl-3a,6,9b-triméthyl-3-{(2R)-1-[(2R,4R)-4-méthyl-5-oxotétrahydro-2-furanyl]-2-propanyl}-2,3,3a,4,5,5a,6,7,8,9b-décahydro-1H-cyclopenta[a]naphtalén-6-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-{(2R)-1-[(2R,4R)-4-methyl-5-oxotetrahydrofuran-2-yl]propan-2-yl}-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
Methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-3a,6,9b-trimethyl-3-{(2R)-1-[(2R,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-propanyl}-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]pro panoate [ACD/IUPAC Name]
Methyl-3-[(3R,3aR,5aS,6S,7S,9bR)-7-isopropenyl-3a,6,9b-trimethyl-3-{(2R)-1-[(2R,4R)-4-methyl-5-oxotetrahydro-2-furanyl]-2-propanyl}-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalin-6-yl]pro panoat [German] [ACD/IUPAC Name]
108195-55-7 [RN]
1H-benz[e]indene-6-propanoic acid, 2,3,3a,4,5,5a,6,7,8,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-[(1R)-1-methyl-2-[(2R,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl]ethyl]-, methyl ester, (3R,3aR,5aS,6S,7S,9bR)-
1H-benz[e]indene-6-propanoic acid, 2,3,3a,4,5,5a,6,7,8,9b-decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-[1-methyl-2-[(2R,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl]ethyl]-, methyl ester, (3R,3aR,5aS,

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 274.6±23.8 °C
Index of Refraction: 1.523
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 356912.50
ACD/KOC (pH 5.5): 328168.63
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 356912.50
ACD/KOC (pH 7.4): 328168.63
Polar Surface Area: 53 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 459.2±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) =  8.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-011  (Modified Grain method)
    Subcooled liquid VP: 5E-009 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):  2.775e-005
       log Kow used: 8.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8261e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.79  (KowWin est)
  Log Kaw used:  -3.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.2921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7721  (months      )
   Biowin4 (Primary Survey Model) :   3.1460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4600
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2112
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 11.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9546 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.118E+006
      Log Koc:  6.709 

 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 = 2.353 (BCF = 225.5)
       log Kow used: 8.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.78  hours   (2.449 days)
    Half-Life from Model Lake :      825.9  hours   (34.41 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0101          1.05         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr


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