ChemSpider 2D Image | 3,7,12-Trioxocholan-24-oic acid | C24H34O5

3,7,12-Trioxocholan-24-oic acid

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID2869

More details:

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

3,7,12-Trioxocholan-24-oic acid [ACD/IUPAC Name]
3,7,12-Trioxocholan-24-säure [German] [ACD/IUPAC Name]
4-(10,13-dimethyl-3,7,12-trioxoperhydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
Acide 3,7,12-trioxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trioxo- [ACD/Index Name]
3,7,12-Triketo-5b-cholanic Acid
3,7,12-Tri-keto-5β-Cholan-24-oic acid
3,7,12-Triketo-5β-cholanic acid
3,7,12-Triketo-5β-cholanoic acid
3,7,12-triketocholanic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_002984 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.0±6.0 kJ/mol
Flash Point: 319.5±26.6 °C
Index of Refraction: 1.535
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 4.80
ACD/KOC (pH 5.5): 62.09
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 343.4±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    MP  (exp database):  237 deg C
    Subcooled liquid VP: 3.8E-009 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):  82.69
       log Kow used: 2.28 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  180 mg/L (15 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1236.9 mg/L
    Wat Sol (Exper. database match) =  180.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2812
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1825  (months      )
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4339
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8167
 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):  5.07E-007 Pa (3.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6858 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3983
      Log Koc:  3.600 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+012  hours   (8.338E+010 days)
    Half-Life from Model Lake : 2.183E+013  hours   (9.096E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.66e-006       2.71         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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