ChemSpider 2D Image | 3,5-Cyclocholestan-6-ol | C27H46O

3,5-Cyclocholestan-6-ol

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID248242

More details:






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

3,5-Cyclocholestan-6-ol [ACD/Index Name] [ACD/IUPAC Name]
3,5-Cyclocholestan-6-ol [German] [ACD/IUPAC Name]
3,5-Cyclocholestan-6-ol [French] [ACD/IUPAC Name]
3,5-Cyclocholestan-6-ol, (3β,5α,6β)-
3,5-Cyclocholestan-6-ol, (3β,5α,6β)- (9CI)
3α,5-Cyclo-5α-cholestan-6β-ol
3α,5-Cyclo-5α-cholestan-6β-ol (8CI)
3α,5α-Cyclocholestan-6β-ol
465-54-3 [RN]
i-Cholesterol

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

NSC 134930 [DBID]
NSC134930 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 473.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 205.9±12.4 °C
Index of Refraction: 1.534
Molar Refractivity: 118.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.47
ACD/LogD (pH 5.5): 8.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1202788.38
ACD/LogD (pH 7.4): 8.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1202788.38
Polar Surface Area: 20 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 380.5±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) =  8.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.0005416
       log Kow used: 8.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-005  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.60  (KowWin est)
  Log Kaw used:  -2.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1704
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8683  (months      )
   Biowin4 (Primary Survey Model) :   2.9590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4088
 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):  5.72E-006 Pa (4.29E-008 mm Hg)
  Log Koa (Koawin est  ): 11.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.524 
       Octanol/air (Koa) model:  0.0337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5814 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+006
      Log Koc:  6.143 

 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 = 2.617 (BCF = 414.4)
       log Kow used: 8.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      202.9  hours   (8.455 days)
    Half-Life from Model Lake :       2379  hours   (99.11 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       0.0451          6.33         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.98e+003 hr




                    

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