ChemSpider 2D Image | 20-Oxo-5,6-epoxypregn-16-en-3-yl acetate | C23H32O4

20-Oxo-5,6-epoxypregn-16-en-3-yl acetate

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID545802

More details:






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

20-Oxo-5,6-epoxypregn-16-en-3-yl acetate [ACD/IUPAC Name]
20-Oxo-5,6-epoxypregn-16-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 20-oxo-5,6-époxyprégn-16-én-3-yle [French] [ACD/IUPAC Name]
Pregn-16-en-20-one, 3-(acetyloxy)-5,6-epoxy- [ACD/Index Name]
5α-Pregn-16-en-20-one, 5,6α-epoxy-3β-hydroxy-, acetate
9-ACETYL-9A,11B-DIMETHYL-1,2,3,4,5A,6,6A,6B,7,9A,10,11,11A,11B-TETRADECAHYDROCYCLOPENTA[1,2]PHENANTHRO[8A,9-B]OXIREN-3-YL ACETATE
Pregn-16-en-20-one, 3-(acetyloxy)-5,6-epoxy-, (3β,5α,6α)-

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

BAS 02097245 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 208.1±28.8 °C
Index of Refraction: 1.557
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.21
ACD/KOC (pH 5.5): 1589.24
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.21
ACD/KOC (pH 7.4): 1589.24
Polar Surface Area: 56 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 315.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-008  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  3.11
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3983 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1479
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8487  (months      )
   Biowin4 (Primary Survey Model) :   3.0470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4779
   Biowin6 (MITI Non-Linear Model):   0.0604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6786
 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):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  0.0604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7556 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3639
      Log Koc:  3.561 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.669E-001  L/mol-sec
  Ka Half-Life at pH 7:     218.621  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.151 (BCF = 141.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+006  hours   (9.455E+004 days)
    Half-Life from Model Lake : 2.475E+007  hours   (1.031E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00301         1.91         1000       
   Water     9.16            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.31            1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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