ChemSpider 2D Image | (3alpha,5beta,9xi,12alpha,17xi,20S)-3,12-Dihydroxychol-8(14)-en-24-oic acid | C24H38O4

(3α,5β,9ξ,12α,17ξ,20S)-3,12-Dihydroxychol-8(14)-en-24-oic acid

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID2035231

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3α,5β,9ξ,12α,17ξ,20S)-3,12-Dihydroxychol-8(14)-en-24-oic acid [ACD/IUPAC Name]
(3α,5β,9ξ,12α,17ξ,20S)-3,12-Dihydroxychol-8(14)-en-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,9ξ,12α,17ξ,20S)-3,12-dihydroxychol-8(14)-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8(14)-en-24-oic acid, 3,12-dihydroxy-, (3α,5β,9ξ,12α,17ξ,20S)- [ACD/Index Name]
(4S)-4-((3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
MFCD02113214

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 306.8±26.6 °C
Index of Refraction: 1.567
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 268.58
ACD/KOC (pH 5.5): 1113.50
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 17.76
Polar Surface Area: 78 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 333.7±5.0 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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.3838
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.63 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 :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5839
   Biowin2 (Non-Linear Model)     :   0.0429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4583
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4955
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 14.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  43.7 
   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 = 155.7659 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  689.7
      Log Koc:  2.839 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.688E+007  hours   (2.787E+006 days)
    Half-Life from Model Lake : 7.296E+008  hours   (3.04E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0133          0.425        1000       
   Water     10.8            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  30.5            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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