ChemSpider 2D Image | 9-Hydroxy-6-oxocholest-7-en-3-yl acetate | C29H46O4

9-Hydroxy-6-oxocholest-7-en-3-yl acetate

  • Molecular FormulaC29H46O4
  • Average mass458.673 Da
  • Monoisotopic mass458.339600 Da
  • ChemSpider ID237183

More details:

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

9-Hydroxy-6-oxocholest-7-en-3-yl acetate [ACD/IUPAC Name]
9-Hydroxy-6-oxocholest-7-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 9-hydroxy-6-oxocholest-7-én-3-yle [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 3-(acetyloxy)-9-hydroxy- [ACD/Index Name]
863-40-1 [RN]
876-33-5 [RN]
Cholest-7-en-6-one, 3- (acetyloxy)-9-hydroxy-, (3β,5α)-
Cholest-7-en-6-one, 3-(acetyloxy)-9-hydroxy-, (3β,5α)-
Viperidone acetate

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

NSC111218 [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: 555.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 172.7±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14890.89
ACD/KOC (pH 5.5): 33772.60
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14890.88
ACD/KOC (pH 7.4): 33772.56
Polar Surface Area: 64 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 423.1±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-010 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):  0.003107
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018975 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -8.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1584
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8736
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7689 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.58E+004
      Log Koc:  4.747 

 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 = 4.557 (BCF = 3.603e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+007  hours   (6.45E+005 days)
    Half-Life from Model Lake : 1.689E+008  hours   (7.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00806         2.05         1000       
   Water     0.795           4.32e+003    1000       
   Soil      41.4            8.64e+003    1000       
   Sediment  57.8            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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