ChemSpider 2D Image | MFCD00271381 | C25H38O4

MFCD00271381

  • Molecular FormulaC25H38O4
  • Average mass402.567 Da
  • Monoisotopic mass402.277008 Da
  • ChemSpider ID10264033

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5β)-3,7-Dioxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
7753-72-2 [RN]
Cholan-24-oic acid, 3,7-dioxo-, methyl ester, (5β)- [ACD/Index Name]
Methyl (5β)-3,7-dioxocholan-24-oate [ACD/IUPAC Name]
Methyl-(5β)-3,7-dioxocholan-24-oat [German] [ACD/IUPAC Name]
MFCD00271381
5??-Cholanic acid 3,7-dione methyl ester
5β-Cholanic acid 3,7-dione methyl ester
5β-Cholanic acid 3,7-dione methyl ester
5β-Cholanic acid 3,7-dione methyl ester
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 214.9±23.2 °C
Index of Refraction: 1.511
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1078.17
ACD/KOC (pH 5.5): 5157.00
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1078.17
ACD/KOC (pH 7.4): 5157.00
Polar Surface Area: 60 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 372.2±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.3367
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-010  atm-m3/mole
   Group Method:   9.96E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.201E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3759
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9805  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6393
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7140 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+004
      Log Koc:  4.105 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.855 (BCF = 716.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.179E+009  hours   (4.914E+007 days)
    Half-Life from Model Lake : 1.287E+010  hours   (5.361E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       3.27e-005       5.16         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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