ChemSpider 2D Image | MFCD00056455 | C27H42O5

MFCD00056455

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID17346426

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5α)-3-Acétoxy-6-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
2616-79-7 [RN]
3α-Hydroxy-6-oxo-5α-cholan-24-oic acid methyl ester 3-acetate
Cholan-24-oic acid, 3-(acetyloxy)-6-oxo-, methyl ester, (3α,5α)- [ACD/Index Name]
Methyl (3α,5α)-3-acetoxy-6-oxocholan-24-oate [ACD/IUPAC Name]
Methyl 3α-acetoxy-6-oxo-5α-cholanate
Methyl-(3α,5α)-3-acetoxy-6-oxocholan-24-oat [German] [ACD/IUPAC Name]
MFCD00056455
(R)-Methyl 4-((3R,5S,8S,9S,10R,13R,14S,17R)-3-acetoxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
3-α-HYDROXY-6-OXO-5-α-CHOLAN-24-OIC ACID METHYL ESTER 3-ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C2400_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 217.8±23.2 °C
Index of Refraction: 1.520
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5523.90
ACD/KOC (pH 5.5): 16607.02
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5523.90
ACD/KOC (pH 7.4): 16607.02
Polar Surface Area: 70 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 403.5±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.009042
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-009  atm-m3/mole
   Group Method:   9.30E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -6.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5222
   Biowin2 (Non-Linear Model)     :   0.7163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0459  (months      )
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6065
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1157
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8436 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.092E+004
      Log Koc:  4.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.648E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.146  days   
  Kb Half-Life at pH 7:       2.276  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.023 (BCF = 1.054e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.33E+008  hours   (5.544E+006 days)
    Half-Life from Model Lake : 1.451E+009  hours   (6.048E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.000139        5.72         1000       
   Water     2.12            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.42e+003 hr

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