ChemSpider 2D Image | 16,17-Epoxypregn-5-ene-3,20-diyl diacetate | C25H36O5

16,17-Epoxypregn-5-ene-3,20-diyl diacetate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID2128513

More details:

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

16,17-Epoxypregn-5-en-3,20-diyl-diacetat [German] [ACD/IUPAC Name]
16,17-Epoxypregn-5-ene-3,20-diyl diacetate [ACD/IUPAC Name]
Diacétate de 16,17-époxyprégn-5-ène-3,20-diyle [French] [ACD/IUPAC Name]
Pregn-5-ene-3,20-diol, 16,17-epoxy-, diacetate [ACD/Index Name]
1-[2-(acetyloxy)-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,9-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-b]oxiren-6b-yl]ethyl acetate

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

BAS 00510686 [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: 490.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 209.0±28.8 °C
Index of Refraction: 1.548
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1414.09
ACD/KOC (pH 5.5): 6261.97
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1414.09
ACD/KOC (pH 7.4): 6261.97
Polar Surface Area: 65 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 354.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 2.57E-006 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):  0.1485
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -6.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0016
   Biowin2 (Non-Linear Model)     :   0.0340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9140  (months      )
   Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5225
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3602
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0831 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 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): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.763E+004
      Log Koc:  4.246 

 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  

  Total Ka (acid-catalyzed) at 25 deg C :  3.886E-002  L/mol-sec
  Ka Half-Life at pH 7:       5.652  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.097 (BCF = 1251)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+005  hours   (8555 days)
    Half-Life from Model Lake :  2.24E+006  hours   (9.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0153          1.34         1000       
   Water     7.97            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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