ChemSpider 2D Image | (3alpha,5beta)-3-Hydroxy-7-methylcholan-24-oic acid | C25H42O3

(3α,5β)-3-Hydroxy-7-methylcholan-24-oic acid

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID112047

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3α,5β)-3-Hydroxy-7-methylcholan-24-oic acid [ACD/IUPAC Name]
(3α,5β)-3-Hydroxy-7-methylcholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β)-3-hydroxy-7-méthylcholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-7-methyl-, (3α,5β)- [ACD/Index Name]
(4R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-7,10,13-trimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
3-Hydroxy-7-methylcholanoic acid
3α-Hydroxy-7ε-methyl-5β-cholanoic acid
7-Methyllithocholic acid
96648-30-5 [RN]
HMCA
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 517.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 280.6±19.1 °C
Index of Refraction: 1.520
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 2437.35
ACD/KOC (pH 5.5): 5428.24
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 38.94
ACD/KOC (pH 7.4): 86.73
Polar Surface Area: 58 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 370.9±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-012  (Modified Grain method)
    Subcooled liquid VP: 7.51E-010 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):  0.06434
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63292 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 :   5.12E-010  atm-m3/mole
   Group Method:   1.44E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.820E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4251
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6290
 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):  1E-007 Pa (7.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  46.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4846 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.252E+004
      Log Koc:  4.353 

 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: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.036E+007  hours   (3.348E+006 days)
    Half-Life from Model Lake : 8.766E+008  hours   (3.653E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0366          5.64         1000       
   Water     2.26            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  60.4            8.1e+003     0          
     Persistence Time: 3.38e+003 hr

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