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ChemSpider 2D Image | (1alpha,3beta)-Cholesta-5,7-diene-1,3-diyl diacetate | C31H48O4

(1α,3β)-Cholesta-5,7-diene-1,3-diyl diacetate

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID4954194
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1α,3β)-Cholesta-5,7-dien-1,3-diyl-diacetat [German] [ACD/IUPAC Name]
(1α,3β)-Cholesta-5,7-diene-1,3-diyl diacetate [ACD/IUPAC Name]
255-382-3 [EINECS]
41461-10-3 [RN]
Cholesta-5,7-diene-1,3-diol, diacetate, (1α,3β)- [ACD/Index Name]
Diacétate de (1α,3β)-cholesta-5,7-diène-1,3-diyle [French] [ACD/IUPAC Name]
CHOLESTA-5,7-DIENE-1A,3β-DIYL DIACETATE
cholesta-5,7-diene-1α,3β-diyl diacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 262.2±28.5 °C
Index of Refraction: 1.526
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.51
ACD/LogD (pH 5.5): 8.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1209832.00
ACD/LogD (pH 7.4): 8.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1209832.00
Polar Surface Area: 53 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 457.4±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) =  9.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  1.443e-005
       log Kow used: 9.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.13  (KowWin est)
  Log Kaw used:  -3.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4973
   Biowin2 (Non-Linear Model)     :   0.6981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9842  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9693
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 12.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.1937 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.177 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.737E+006
      Log Koc:  6.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.547E-002  L/mol-sec
  Kb Half-Life at pH 8:     122.535  days   
  Kb Half-Life at pH 7:       3.355  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.898 (BCF = 79)
       log Kow used: 9.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      61.11  hours   (2.546 days)
    Half-Life from Model Lake :      851.2  hours   (35.47 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       0.00111         0.108        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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