ChemSpider 2D Image | 1-{[(3alpha,5beta,8xi,9xi,14xi,17alpha)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione | C28H43NO5

1-{[(3α,5β,8ξ,9ξ,14ξ,17α)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC28H43NO5
  • Average mass473.645 Da
  • Monoisotopic mass473.314117 Da
  • ChemSpider ID113907
  • defined stereocentres - 6 of 9 defined stereocentres


More details:






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

1-{[(3α,5β,8ξ,9ξ,14ξ,17α)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[(3α,5β,8ξ,9ξ,14ξ,17α)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[(3α,5β,8ξ,9ξ,14ξ,17α)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[(3α,5β,8ξ,9ξ,14ξ,17α)-3-hydroxy-24-oxocholan-24-yl]oxy]- [ACD/Index Name]
104211-94-1 [RN]
LCHS

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 301.5±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.31
ACD/KOC (pH 5.5): 6230.91
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.31
ACD/KOC (pH 7.4): 6230.91
Polar Surface Area: 84 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 398.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-017  (Modified Grain method)
    Subcooled liquid VP: 2.16E-014 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):  0.4339
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.004E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3129
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8882  (months      )
   Biowin4 (Primary Survey Model) :   2.9869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0596
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1356
 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):  2.88E-012 Pa (2.16E-014 mm Hg)
  Log Koa (Koawin est  ): 13.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+006 
       Octanol/air (Koa) model:  23.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2667 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.095 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    :  7.221E+004
      Log Koc:  4.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.353 (BCF = 225.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.469E+008  hours   (2.279E+007 days)
    Half-Life from Model Lake : 5.966E+009  hours   (2.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0882          4.19         1000       
   Water     12.4            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  3.37            1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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