ChemSpider 2D Image | (3beta,5alpha)-3-Hydroxy-4,4,14-trimethyl-11-oxocholan-24-oic acid | C27H44O4

(3β,5α)-3-Hydroxy-4,4,14-trimethyl-11-oxocholan-24-oic acid

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID190586

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α)-3-Hydroxy-4,4,14-trimethyl-11-oxocholan-24-oic acid [ACD/IUPAC Name]
(3β,5α)-3-Hydroxy-4,4,14-trimethyl-11-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5α)-3-hydroxy-4,4,14-triméthyl-11-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-4,4,14-trimethyl-11-oxo-, (3β,5α)- [ACD/Index Name]
3β-HYDROXY-4,4,14-TRIMETHYL-11-OXO-5α-CHOLAN-24-OIC ACID
5346-42-9 [RN]

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

NSC1613 [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: 552.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 302.2±22.4 °C
Index of Refraction: 1.522
Molar Refractivity: 122.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 758.55
ACD/KOC (pH 5.5): 2343.50
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 12.10
ACD/KOC (pH 7.4): 37.39
Polar Surface Area: 75 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 400.5±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 3.47E-011 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):  0.0834
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.112 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 :   3.44E-013  atm-m3/mole
   Group Method:   2.45E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0441
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8967  (months      )
   Biowin4 (Primary Survey Model) :   3.1026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4065
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8073
 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):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 17.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  2.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0369 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.850 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    :  5034
      Log Koc:  3.702 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.971E+011  hours   (2.071E+010 days)
    Half-Life from Model Lake : 5.423E+012  hours   (2.259E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.000228        5.7          1000       
   Water     2.04            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 5.48e+003 hr

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