ChemSpider 2D Image | (5beta)-3,12-Dioxocholan-24-oic acid | C24H36O4

(5β)-3,12-Dioxocholan-24-oic acid

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID85057
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5β)-3,12-Dioxocholan-24-oic acid [ACD/IUPAC Name]
(5β)-3,12-Dioxocholan-24-säure [German] [ACD/IUPAC Name]
5β-Cholan-24-oic acid, 3,12-dioxo-
Acide (5β)-3,12-dioxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dioxo-, (5β)- [ACD/Index Name]
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
(5-β)-3,12-Dioxocholan-24-oic acid
220-982-6 [EINECS]
2958-05-6 [RN]
3, 12-Diketo-5β-cholanic acid
More...

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

BRN 3223360 [DBID]
CCRIS 3991 [DBID]
LMST04010138 [DBID]
NSC 60789 [DBID]
NSC60789 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 297.3±22.4 °C
Index of Refraction: 1.528
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 64.01
ACD/KOC (pH 5.5): 396.98
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.32
Polar Surface Area: 71 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 346.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-008 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):  1.792
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.917 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 :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.361E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2811
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2359  (months      )
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5448
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4496 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2409
      Log Koc:  3.382 

 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: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.494E+008  hours   (3.123E+007 days)
    Half-Life from Model Lake : 8.175E+009  hours   (3.406E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000341        4.32         1000       
   Water     8.02            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.32            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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