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ChemSpider 2D Image | 4-Methylcholest-4-en-3-ol | C28H48O

4-Methylcholest-4-en-3-ol

  • Molecular FormulaC28H48O
  • Average mass400.680 Da
  • Monoisotopic mass400.370514 Da
  • ChemSpider ID242911

More details:

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

4-Methylcholest-4-en-3-ol [ACD/IUPAC Name]
4-Methylcholest-4-en-3-ol [German] [ACD/IUPAC Name]
4-Méthylcholest-4-én-3-ol [French] [ACD/IUPAC Name]
Cholest-4-en-3-ol, 4-methyl- [ACD/Index Name]
53084-81-4 [RN]
53299-21-1 [RN]
Cholest-4-en-3-ol, 4-methyl-, (3α)-
Cholest-4-en-3-ol, 4-methyl-, (3β)-

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

NSC123235 [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: 443.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 185.9±12.3 °C
Index of Refraction: 1.523
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.49
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2718772.75
ACD/LogD (pH 7.4): 9.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2718772.75
Polar Surface Area: 20 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 407.4±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) =  9.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-010  (Modified Grain method)
    Subcooled liquid VP: 9.61E-009 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):  0.0001152
       log Kow used: 9.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (KowWin est)
  Log Kaw used:  -1.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3477
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0494  (months      )
   Biowin4 (Primary Survey Model) :   3.0922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1936
 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):  1.28E-006 Pa (9.61E-009 mm Hg)
  Log Koa (Koawin est  ): 11.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  0.0447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8883 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.391E+006
      Log Koc:  6.379 

 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 = 1.678 (BCF = 47.68)
       log Kow used: 9.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.516  hours
    Half-Life from Model Lake :      238.9  hours   (9.955 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00428         0.428        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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