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ChemSpider 2D Image | (1R,3aS,5bS,9R,11aR,13aS)-9-Hydroxy-1-isopropenyl-5b,8,8,11a-tetramethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid | C29H46O3

(1R,3aS,5bS,9R,11aR,13aS)-9-Hydroxy-1-isopropenyl-5b,8,8,11a-tetramethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid

  • Molecular FormulaC29H46O3
  • Average mass442.674 Da
  • Monoisotopic mass442.344696 Da
  • ChemSpider ID5140671
  • defined stereocentres - 6 of 10 defined stereocentres


More details:






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

(1R,3aS,5bS,9R,11aR,13aS)-9-Hydroxy-1-isopropenyl-5b,8,8,11a-tetramethylicosahydro-3aH-cyclopenta[a]chrysen-3a-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,5bS,9R,11aR,13aS)-9-Hydroxy-1-isopropenyl-5b,8,8,11a-tetramethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid [ACD/IUPAC Name]
3aH-Cyclopenta[a]chrysene-3a-carboxylic acid, eicosahydro-9-hydroxy-5b,8,8,11a-tetramethyl-1-(1-methylethenyl)-, (1R,3aS,5bS,9R,11aR,13aS)- [ACD/Index Name]
Acide (1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-1-isopropényl-5b,8,8,11a-tétraméthylicosahydro-3aH-cyclopenta[a]chrysène-3a-carboxylique [French] [ACD/IUPAC Name]
Betulinic acid [Wiki]

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

DivK1c_006115 [DBID]
KBio1_001059 [DBID]
KBio2_000749 [DBID]
KBio2_003317 [DBID]
KBio2_005885 [DBID]
KBio3_002929 [DBID]
KBioGR_002196 [DBID]
KBioSS_000749 [DBID]
SDCCGMLS-0066782.P001 [DBID]
SPBio_000711 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 299.4±21.9 °C
Index of Refraction: 1.533
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 25683.27
ACD/KOC (pH 5.5): 26831.87
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 403.71
ACD/KOC (pH 7.4): 421.77
Polar Surface Area: 58 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 414.0±3.0 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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-013  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  0.004808
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099881 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.573E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -7.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0325
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8970  (months      )
   Biowin4 (Primary Survey Model) :   3.1103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3067
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6502
 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):  7.55E-009 Pa (5.66E-011 mm Hg)
  Log Koa (Koawin est  ): 15.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8800 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  1.87E+005
      Log Koc:  5.272 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+006  hours   (8.319E+004 days)
    Half-Life from Model Lake : 2.178E+007  hours   (9.075E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0213          2.42         1000       
   Water     1.42            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.78e+003 hr




                    

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