ChemSpider 2D Image | Methyl 1,3-dihydroxycholan-24-oate | C25H42O4

Methyl 1,3-dihydroxycholan-24-oate

  • Molecular FormulaC25H42O4
  • Average mass406.599 Da
  • Monoisotopic mass406.308319 Da
  • ChemSpider ID19985347

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

1,3-Dihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 1,3-dihydroxy-, methyl ester [ACD/Index Name]
Methyl 1,3-dihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-1,3-dihydroxycholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 162.1±16.7 °C
Index of Refraction: 1.526
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1753.98
ACD/KOC (pH 5.5): 7305.85
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1753.98
ACD/KOC (pH 7.4): 7305.85
Polar Surface Area: 67 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 373.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-012  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  0.07643
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5312 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-009  atm-m3/mole
   Group Method:   6.43E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.5259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5984
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5111
 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):  4.88E-008 Pa (3.66E-010 mm Hg)
  Log Koa (Koawin est  ): 12.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.5 
       Octanol/air (Koa) model:  0.291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9870 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.469 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    :  3690
      Log Koc:  3.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.413 (BCF = 2589)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+005  hours   (1.091E+004 days)
    Half-Life from Model Lake : 2.856E+006  hours   (1.19E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.1             4.94         1000       
   Water     8.11            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  37.9            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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