ChemSpider 2D Image | Methyl (4aS,6aS,12bR,14aS,14bS)-10-hydroxy-6a,9,12b,14a-tetramethyl-2-methylene-11-oxo-1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodecahydro-4a(2H)-picenecarboxylate | C29H36O4

Methyl (4aS,6aS,12bR,14aS,14bS)-10-hydroxy-6a,9,12b,14a-tetramethyl-2-methylene-11-oxo-1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodecahydro-4a(2H)-picenecarboxylate

  • Molecular FormulaC29H36O4
  • Average mass448.594 Da
  • Monoisotopic mass448.261353 Da
  • ChemSpider ID8586829
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,6aS,12bR,14aS,14bS)-10-Hydroxy-6a,9,12b,14a-tétraméthyl-2-méthylène-11-oxo-1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodécahydro-4a(2H)-picènecarboxylate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodecahydro-10-hydroxy-6a,9,12b,14a-tetramethyl-2-methylene-11-oxo-, methyl ester, (4aS,6aS,12bR,14aS,14bS)- [ACD/Index Name]
Methyl (4aS,6aS,12bR,14aS,14bS)-10-hydroxy-6a,9,12b,14a-tetramethyl-2-methylene-11-oxo-1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodecahydro-4a(2H)-picenecarboxylate [ACD/IUPAC Name]
Methyl-(4aS,6aS,12bR,14aS,14bS)-10-hydroxy-6a,9,12b,14a-tetramethyl-2-methylen-11-oxo-1,3,4,5,6,6a,11,12b,13,14,14a,14b-dodecahydro-4a(2H)-picencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.1±6.0 kJ/mol
Flash Point: 200.0±25.0 °C
Index of Refraction: 1.594
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 51928.92
ACD/KOC (pH 5.5): 82560.15
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 48776.80
ACD/KOC (pH 7.4): 77548.70
Polar Surface Area: 64 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 376.2±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.01229
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00072644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -4.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1380
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6370  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4541
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1542
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 10.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3451 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.815001 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.036 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    :  5.738E+004
      Log Koc:  4.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.529E-007  L/mol-sec
  Kb Half-Life at pH 8: 8.683E+004  years  
  Kb Half-Life at pH 7: 8.683E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.892 (BCF = 7790)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3618  hours   (150.7 days)
    Half-Life from Model Lake : 3.964E+004  hours   (1652 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.0046          0.885        1000       
   Water     1.65            4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 8.81e+003 hr


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