ChemSpider 2D Image | Cholane | C24H42

Cholane

  • Molecular FormulaC24H42
  • Average mass330.590 Da
  • Monoisotopic mass330.328644 Da
  • ChemSpider ID5256866

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

548-98-1 [RN]
Cholan [German] [ACD/IUPAC Name]
Cholane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cholane [French] [ACD/Index Name] [ACD/IUPAC Name]
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylbutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
80373-86-0 [RN]
cholan [ACD/IUPAC Name]
UNII-6EF0441D4P

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

CHEBI:35519 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 402.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.8±0.8 kJ/mol
Flash Point: 187.4±13.1 °C
Index of Refraction: 1.496
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 10.85
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1281886.63
ACD/LogD (pH 7.4): 8.70
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1281886.63
Polar Surface Area: 0 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 359.3±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) =  8.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  5.22e-005
       log Kow used: 8.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9338e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E+000  atm-m3/mole
   Group Method:   6.43E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.96  (KowWin est)
  Log Kaw used:  2.167  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2223
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.0639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1731
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2674
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9602
     BioHC Half-Life (days)     : 912.3652

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 6.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7302 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.499E+006
      Log Koc:  6.740 

 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 = 2.122 (BCF = 132.3)
       log Kow used: 8.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.59 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.856  hours
    Half-Life from Model Lake :      172.7  hours   (7.196 days)

 Removal In Wastewater Treatment:
    Total removal:              94.44  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.98  percent
    Total to Air:                2.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0692          7.39         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.5            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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