ChemSpider 2D Image | Methyl (5aR,5bS,7aS,11aS,13aR,13bR)-3-isopropenyl-5a,5b,10,10,13b-pentamethyl-1,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylate | C31H46O2

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

  • Molecular FormulaC31H46O2
  • Average mass450.696 Da
  • Monoisotopic mass450.349792 Da
  • ChemSpider ID9147625
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(5aR,5bS,7aS,11aS,13aR,13bR)-3-Isopropényl-5a,5b,10,10,13b-pentaméthyl-1,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadécahydro-7aH-cyclopenta[a]chrysène-7a-carboxylate de méthyle [French] [ACD/IUPAC Name]
7aH-Cyclopenta[a]chrysene-7a-carboxylic acid, 1,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-5a,5b,10,10,13b-pentamethyl-3-(1-methylethenyl)-, methyl ester, (5aR,5bS,7aS,11aS,13aR,13bR)- [ACD/Index Name]
Methyl (5aR,5bS,7aS,11aS,13aR,13bR)-3-isopropenyl-5a,5b,10,10,13b-pentamethyl-1,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylate [ACD/IUPAC Name]
Methyl-(5aR,5bS,7aS,11aS,13aR,13bR)-3-isopropenyl-5a,5b,10,10,13b-pentamethyl-1,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysen-7a-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 260.1±17.7 °C
Index of Refraction: 1.546
Molar Refractivity: 136.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 10.62
ACD/LogD (pH 5.5): 9.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4296712.50
ACD/LogD (pH 7.4): 9.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4296712.50
Polar Surface Area: 26 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 429.8±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) =  9.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-007 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):  8.443e-006
       log Kow used: 9.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.65  (KowWin est)
  Log Kaw used:  -0.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2125
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6592  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2956
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4761
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 10.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.00427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.2889 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   107.393753 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.366 Min
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.978E+007
      Log Koc:  7.474 

 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 = 1.178 (BCF = 15.06)
       log Kow used: 9.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.00629 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.364  hours
    Half-Life from Model Lake :      203.8  hours   (8.492 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000884        0.197        1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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