ChemSpider 2D Image | (3beta,9beta,13alpha,14beta,20S)-Cholest-5-en-3-yl propionate | C30H50O2

(3β,9β,13α,14β,20S)-Cholest-5-en-3-yl propionate

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID10060116

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,9β,13α,14β,20S)-Cholest-5-en-3-yl propionate [ACD/IUPAC Name]
(3β,9β,13α,14β,20S)-Cholest-5-en-3-ylpropionat [German] [ACD/IUPAC Name]
Cholest-5-en-3-ol, propanoate, (3β,9β,13α,14β,20S)- [ACD/Index Name]
Propionate de (3β,9β,13α,14β,20S)-cholest-5-én-3-yle [French] [ACD/IUPAC Name]

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

ZINC04258067 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 256.6±11.8 °C
Index of Refraction: 1.514
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 11.24
ACD/LogD (pH 5.5): 9.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3748605.25
ACD/LogD (pH 7.4): 9.55
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3748605.25
Polar Surface Area: 26 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 37.4±5.0 dyne/cm
Molar Volume: 445.4±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) =  10.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  3.008e-006
       log Kow used: 10.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3977e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.092E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.24  (KowWin est)
  Log Kaw used:  -0.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3431
   Biowin2 (Non-Linear Model)     :   0.0663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9368  (months      )
   Biowin4 (Primary Survey Model) :   3.1311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2021
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 10.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.00719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0492 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 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): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.448E+007
      Log Koc:  7.389 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.289E-002  L/mol-sec
  Kb Half-Life at pH 8:     151.664  days   
  Kb Half-Life at pH 7:       4.152  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.0145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.232  hours
    Half-Life from Model Lake :      200.8  hours   (8.366 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       0.0127          1.33         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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