ChemSpider 2D Image | Epicholestanol acetate | C29H50O2

Epicholestanol acetate

  • Molecular FormulaC29H50O2
  • Average mass430.706 Da
  • Monoisotopic mass430.381073 Da
  • ChemSpider ID9048961

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5α)-Cholestan-3-yl acetate [ACD/IUPAC Name]
(3α,5α)-Cholestan-3-yl-acetat [German] [ACD/IUPAC Name]
1107-59-1 [RN]
5-α-CHOLESTAN-3-α-OL ACETATE
Acétate de (3α,5α)-cholestan-3-yle [French] [ACD/IUPAC Name]
Cholestan-3-ol, acetate, (3α,5α)- [ACD/Index Name]
Epicholestanol acetate
5-A-CHOLESTAN-3-A-OL ACETATE
5-α-CHOLESTAN-3-α-OL ACETATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 249.8±7.4 °C
Index of Refraction: 1.507
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 11.11
ACD/LogD (pH 5.5): 9.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4677840.00
ACD/LogD (pH 7.4): 9.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4677840.00
Polar Surface Area: 26 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 436.7±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) =  9.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-008  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  7.949e-006
       log Kow used: 9.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-002  atm-m3/mole
   Group Method:   1.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.83  (KowWin est)
  Log Kaw used:  -0.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3488
   Biowin2 (Non-Linear Model)     :   0.0777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9633  (months      )
   Biowin4 (Primary Survey Model) :   3.1484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2113
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2351
 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):  0.000126 Pa (9.44E-007 mm Hg)
  Log Koa (Koawin est  ): 10.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.00386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2862 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.267E+007
      Log Koc:  7.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.934 (BCF = 8.587)
       log Kow used: 9.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.025  hours
    Half-Life from Model Lake :        207  hours   (8.626 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       0.0491          6.07         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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