ChemSpider 2D Image | 5beta-cholanoic acid | C24H40O2

5β-cholanoic acid

  • Molecular FormulaC24H40O2
  • Average mass360.573 Da
  • Monoisotopic mass360.302826 Da
  • ChemSpider ID83775

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

5β-cholanoic acid
(5?)-cholanic acid
(5b,17b)-g-Methylandrostane-17-butanoic acid
(5β)-Cholan-24-oic acid [ACD/IUPAC Name]
(5β)-Cholan-24-säure [German] [ACD/IUPAC Name]
546-18-9 [RN]
5b-Cholan-24-oic Acid
5β-cholan-24-oic acid
5β-cholanic acid
5-β-Cholanic Acid
More...

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

970EKW2JTO [DBID]
CHEBI:36238 [DBID]
LMST04010441 [DBID]
NSC 18161 [DBID]
NSC18161 [DBID]
UNII:970EKW2JTO [DBID]
UNII-970EKW2JTO [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 473.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 208.7±11.2 °C
Index of Refraction: 1.514
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 19602.25
ACD/KOC (pH 5.5): 24144.74
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 313.21
ACD/KOC (pH 7.4): 385.80
Polar Surface Area: 37 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 353.9±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) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-008  (Modified Grain method)
    MP  (exp database):  163.5 deg C
    Subcooled liquid VP: 1.12E-006 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):  0.003352
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-005  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.973E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -3.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2807
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2647
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0011
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.0307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7958 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.781E+005
      Log Koc:  5.444 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2500  hours   (104.2 days)
    Half-Life from Model Lake : 2.744E+004  hours   (1143 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0865          7.38         1000       
   Water     1.9             900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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