ChemSpider 2D Image | 3-[(3-Carboxypropanoyl)oxy]cholan-24-oic acid | C28H44O6

3-[(3-Carboxypropanoyl)oxy]cholan-24-oic acid

  • Molecular FormulaC28H44O6
  • Average mass476.645 Da
  • Monoisotopic mass476.313782 Da
  • ChemSpider ID240106

More details:

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

3-[(3-Carboxypropanoyl)oxy]cholan-24-oic acid [ACD/IUPAC Name]
3-[(3-Carboxypropanoyl)oxy]cholan-24-säure [German] [ACD/IUPAC Name]
Acide 3-[(3-carboxypropanoyl)oxy]cholan-24-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono(24-hydroxy-24-oxocholan-3-yl) ester [ACD/Index Name]
87826-99-1 [RN]

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

NSC117606 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 198.5±18.1 °C
Index of Refraction: 1.543
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 220.76
ACD/KOC (pH 5.5): 465.81
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 408.1±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.009438
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-013  atm-m3/mole
   Group Method:   3.79E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.041E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -10.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4723
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5358
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4310
 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):  4.24E-008 Pa (3.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.8 
       Octanol/air (Koa) model:  5.42E+004 
   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 =  39.8165 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.224 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    :  1.238E+006
      Log Koc:  6.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       0.998  years  
  Kb Half-Life at pH 7:       9.977  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.373E+012  hours   (1.405E+011 days)
    Half-Life from Model Lake : 3.679E+013  hours   (1.533E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       6.48e-006       6.45         1000       
   Water     2.42            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 3.71e+003 hr

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