ChemSpider 2D Image | MFCD00021144 | C31H52O2

MFCD00021144

  • Molecular FormulaC31H52O2
  • Average mass456.743 Da
  • Monoisotopic mass456.396729 Da
  • ChemSpider ID91927
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl butanoate
(3β)-cholest-5-en-3-yl butanoate
(3β)-Cholest-5-en-3-yl butyrate [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-ylbutyrat [German] [ACD/IUPAC Name]
208-304-7 [EINECS]
521-13-1 [RN]
Butanoic acid, (3β)-cholest-5-en-3-yl ester [ACD/Index Name]
Butyrate de (3β)-cholest-5-én-3-yle [French] [ACD/IUPAC Name]
Cholest-5-en-3β-ol butyrate
CHOLEST-5-EN-3-β-YL BUTANOATE
More...

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

50QA4YCP7F [DBID]
C4758_SIGMA [DBID]
UNII:50QA4YCP7F [DBID]
UNII-50QA4YCP7F [DBID]
ZINC05226696 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 264.3±11.8 °C
Index of Refraction: 1.514
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 11.77
ACD/LogD (pH 5.5): 9.97
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6336659.00
ACD/LogD (pH 7.4): 9.97
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6336659.00
Polar Surface Area: 26 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 461.5±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) =  10.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  9.339e-007
       log Kow used: 10.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6171e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.73  (KowWin est)
  Log Kaw used:  -0.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3364
   Biowin2 (Non-Linear Model)     :   0.0550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9058  (months      )
   Biowin4 (Primary Survey Model) :   3.1108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2067
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1761
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.0168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2646 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.515E+007
      Log Koc:  7.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-002  L/mol-sec
  Kb Half-Life at pH 8:     246.878  days   
  Kb Half-Life at pH 7:       6.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.0192 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.246  hours
    Half-Life from Model Lake :      203.7  hours   (8.488 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       0.0125          1.32         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

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