ChemSpider 2D Image | 24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol | C23H40O3

24-Nor-5β-cholane-3α,7α,12α-triol

  • Molecular FormulaC23H40O3
  • Average mass364.562 Da
  • Monoisotopic mass364.297760 Da
  • ChemSpider ID393133

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-2-Butanyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3,7,12-triol [German] [ACD/IUPAC Name]
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-2-Butanyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol [ACD/IUPAC Name]
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-2-Butanyl]-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrène-3,7,12-triol [French] [ACD/IUPAC Name]
24-Nor-5β-cholane-3α,7α,12α-triol
1N7
3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate
CHAPSO
CPS

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

LMST04060008 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 213.8±23.3 °C
Index of Refraction: 1.542
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.35
ACD/KOC (pH 5.5): 1473.58
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.35
ACD/KOC (pH 7.4): 1473.58
Polar Surface Area: 61 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 333.7±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.35E-010 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):  1.157
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-008  atm-m3/mole
   Group Method:   3.15E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -5.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.0944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4842
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4167
 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):  4.47E-008 Pa (3.35E-010 mm Hg)
  Log Koa (Koawin est  ): 9.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.2 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3158 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+004
      Log Koc:  4.087 

 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 = 2.582 (BCF = 382.3)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+004  hours   (672.2 days)
    Half-Life from Model Lake : 1.762E+005  hours   (7340 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.132           4.26         1000       
   Water     15              900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  6.49            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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