ChemSpider 2D Image | Methyl (5aR,5bS,7aS,10S,11aS,13aR,13bR)-3-isopropyl-5a,5b,7a,10,13b-pentamethyl-13-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-10-carboxylate | C31H46O3

Methyl (5aR,5bS,7aS,10S,11aS,13aR,13bR)-3-isopropyl-5a,5b,7a,10,13b-pentamethyl-13-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-10-carboxylate

  • Molecular FormulaC31H46O3
  • Average mass466.695 Da
  • Monoisotopic mass466.344696 Da
  • ChemSpider ID173152

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5aR,5bS,7aS,10S,11aS,13aR,13bR)-3-Isopropyl-5a,5b,7a,10,13b-pentaméthyl-13-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadécahydro-1H-cyclopenta[a]chrysène-10-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene-10-carboxylic acid, 2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-5a,5b,7a,10,13b-pentamethyl-3-(1-methylethyl)-13-oxo-, methyl ester, (5aR,5bS,7aS,10S,11aS,13aR,1 3bR)- [ACD/Index Name]
Methyl (5aR,5bS,7aS,10S,11aS,13aR,13bR)-3-isopropyl-5a,5b,7a,10,13b-pentamethyl-13-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-10-carboxylate [ACD/IUPAC Name]
Methyl-(5aR,5bS,7aS,10S,11aS,13aR,13bR)-3-isopropyl-5a,5b,7a,10,13b-pentamethyl-13-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-10-carboxylat [German] [ACD/IUPAC Name]
5573-15-9 [RN]
A-Neo-18-α-oleana-3,12-dien-30-oic acid, 11-oxo-, methyl ester
Methyl 11-oxo-18-α-A-neo-oleana-3,12-dien-30-oate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 224.6±30.2 °C
Index of Refraction: 1.545
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 920727.00
ACD/KOC (pH 5.5): 646686.44
ACD/LogD (pH 7.4): 8.15
ACD/BCF (pH 7.4): 920727.00
ACD/KOC (pH 7.4): 646686.44
Polar Surface Area: 43 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 431.3±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  4.084e-005
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.887E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -4.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2133
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6139  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9323
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9416 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.862495 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.364 Min
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+006
      Log Koc:  6.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.439 (BCF = 274.5)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      601.7  hours   (25.07 days)
    Half-Life from Model Lake :       6745  hours   (281 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       0.00109         0.245        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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