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ChemSpider 2D Image | Cholest-7-en-3-ol | C27H46O

Cholest-7-en-3-ol

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID407

More details:





Date of deprecation: 14:50, Apr 10, 2015
Reason for deprecation: Deprecate record: 8 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

10,13-Dimethyl-17-(6-methyl-2-heptanyl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
10,13-Diméthyl-17-(6-méthyl-2-heptanyl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French]
Cholest-7-en-3-ol [ACD/Index Name] [ACD/IUPAC Name]
Cholest-7-en-3-ol [German] [ACD/IUPAC Name]
Cholest-7-én-3-ol [French] [ACD/IUPAC Name]
3β-Cholest-7-en-3-ol
3β-Hydroxy-5α-cholest-7-ene
5&α;-Cholest-8-en-3&β;-ol*lathosterol*5&α;-cholest-7-en-3&β;-ol*&α;-cholest-7-en-3&β;-ol*cholesta-7-enol*&;δ;<SUP>7</SUP>-cholesten-3-&β;-ol*&γ;-cholesterol
5Α-CHOLEST-7-EN-3Β-OL
7-Cholesten-3-β-ol
More...

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

CPD-1064 [DBID]
CPD-295 [DBID]
NSC226107 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2596 (estimated with error: 174) NIST Spectra mainlib_48645, mainlib_36760, replib_67287
      3080 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 250 C; CAS no: 6036584; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3081.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 6036584; Active phase: SE-30; Data type: Normal alkane RI; Authors: Keiser, L.S.; Yazlovetsky, I.G.; Retunsky, V.N., Gas-chromatographic indentification of sterols in insects with the use of two-dimentional three-phase diagrams plotted on the basis of logarithmic retention indices, J. Anal. Chem. USSR (Engl. Transl.), 41(9), 1986, 1166-1172, In original 1678-1684.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 208.9±20.7 °C
Index of Refraction: 1.525
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.76
ACD/LogD (pH 5.5): 8.04
ACD/BCF (pH 5.5): 760150.25
ACD/KOC (pH 5.5): 563789.81
ACD/LogD (pH 7.4): 8.04
ACD/BCF (pH 7.4): 760150.25
ACD/KOC (pH 7.4): 563789.81
Polar Surface Area: 20 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 391.4±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-008 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):  0.0004127
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.604E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3543
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1876
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4661 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+006
      Log Koc:  6.151 

 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 = 2.428 (BCF = 268)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.901  hours
    Half-Life from Model Lake :        262  hours   (10.92 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00483         0.485        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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