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ChemSpider 2D Image | (5beta)-Cholestan-1-ol | C27H48O

(5β)-Cholestan-1-ol

  • Molecular FormulaC27H48O
  • Average mass388.669 Da
  • Monoisotopic mass388.370514 Da
  • ChemSpider ID19951861

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

Date of deprecation: 09:45, Jul 6, 2015
Reason for deprecation: Deprecate record: This is intended to be coprostanol, but has incorrect placement of the hydroxy group.

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

(5β)-Cholestan-1-ol [ACD/IUPAC Name]
(5β)-Cholestan-1-ol [German] [ACD/IUPAC Name]
(5β)-Cholestan-1-ol [French] [ACD/IUPAC Name]
Cholestan-1-ol, (5β)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 455.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±6.0 kJ/mol
Flash Point: 190.7±12.3 °C
Index of Refraction: 1.504
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.22
ACD/LogD (pH 5.5): 8.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1743834.00
ACD/LogD (pH 7.4): 8.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1743834.00
Polar Surface Area: 20 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 406.1±3.0 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) =  8.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.0003391
       log Kow used: 8.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-004  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.82  (KowWin est)
  Log Kaw used:  -2.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3534
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0760  (months      )
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1946
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 11.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9605 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.464E+006
      Log Koc:  6.166 

 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 = 2.311 (BCF = 204.8)
       log Kow used: 8.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.83  hours   (1.243 days)
    Half-Life from Model Lake :      490.7  hours   (20.45 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       0.0399          5.35         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.95e+003 hr

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