ChemSpider 2D Image | (5alpha)-5-Hydroxycholest-3-ene-3-carbonitrile | C28H45NO

(5α)-5-Hydroxycholest-3-ene-3-carbonitrile

  • Molecular FormulaC28H45NO
  • Average mass411.663 Da
  • Monoisotopic mass411.350128 Da
  • ChemSpider ID9070147
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5α)-5-Hydroxycholest-3-en-3-carbonitril [German] [ACD/IUPAC Name]
(5α)-5-Hydroxycholest-3-ene-3-carbonitrile [ACD/IUPAC Name]
(5α)-5-Hydroxycholest-3-ène-3-carbonitrile [French] [ACD/IUPAC Name]
Cholest-3-ene-3-carbonitrile, 5-hydroxy-, (5α)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 267.6±24.3 °C
Index of Refraction: 1.534
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 244722.44
ACD/KOC (pH 5.5): 250488.33
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 244722.44
ACD/KOC (pH 7.4): 250488.33
Polar Surface Area: 44 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 400.9±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  0.0003574
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -4.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3068
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5707  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7283  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0246
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6940
 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):  1.06E-007 Pa (7.92E-010 mm Hg)
  Log Koa (Koawin est  ): 12.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.4 
       Octanol/air (Koa) model:  0.998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2571 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.983E+005
      Log Koc:  5.902 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.819 (BCF = 6599)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3761  hours   (156.7 days)
    Half-Life from Model Lake :  4.12E+004  hours   (1717 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0169          5.15         1000       
   Water     0.732           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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