ChemSpider 2D Image | CHEMS | C31H50O4

CHEMS

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID58592

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1510-21-0 [RN]
216-148-6 [EINECS]
3β-Hydroxy-5-cholestene 3-hemisuccinate
4-[(3β)-Cholest-5-en-3-yloxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(3β)-Cholest-5-en-3-yloxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
5-Cholesten-3β-ol 3-hemisuccinate
Acide 4-[(3β)-cholest-5-én-3-yloxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3β)-cholest-5-en-3-yl] ester [ACD/Index Name]
CHEMS
Cholesteryl hemisuccinate
More...

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

T3J4KS4201 [DBID]
NSC 628321 [DBID]
UNII:T3J4KS4201 [DBID]
UNII-T3J4KS4201 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 179.6±21.7 °C
Index of Refraction: 1.529
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 10.32
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 166642.78
ACD/KOC (pH 5.5): 90717.13
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 2658.37
ACD/KOC (pH 7.4): 1447.17
Polar Surface Area: 64 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 455.5±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) =  9.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 3.24E-009 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):  1.702e-005
       log Kow used: 9.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.714E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.49  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3948
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2041  (months      )
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9097
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3302 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.283E+006
      Log Koc:  6.359 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.577E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.260  days   
  Kb Half-Life at pH 7:       4.798  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+004  hours   (503.1 days)
    Half-Life from Model Lake : 1.319E+005  hours   (5496 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0124          1.32         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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