ChemSpider 2D Image | 3,20-Dioxo-19-norpregn-4-en-17-yl acetate | C22H30O4

3,20-Dioxo-19-norpregn-4-en-17-yl acetate

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID118930

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-19-norpregn-4-ene-3,20-dione 17-acetate
19-Norpregn-4-ene-3,20-dione, 17-(acetyloxy)-
19-Norpregn-4-ene-3,20-dione, 17-hydroxy-, acetate
250-882-8 [EINECS]
3,20-Dioxo-19-norpregn-4-en-17-yl acetate [ACD/IUPAC Name]
3,20-Dioxo-19-norpregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
31981-44-9 [RN]
Acétate de 3,20-dioxo-19-norprégn-4-én-17-yle [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17-acetyl-17-(acetyloxy)-, (17α)- [ACD/Index Name]
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 490.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 212.8±28.8 °C
    Index of Refraction: 1.545
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 253.60
    ACD/KOC (pH 5.5): 1830.21
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 253.60
    ACD/KOC (pH 7.4): 1830.21
    Polar Surface Area: 60 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 44.9±5.0 dyne/cm
    Molar Volume: 308.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  9.869
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -7.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3969
   Biowin2 (Non-Linear Model)     :   0.0867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0780  (months      )
   Biowin4 (Primary Survey Model) :   3.2082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5751
   Biowin6 (MITI Non-Linear Model):   0.1898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5589
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4889 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 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): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2238
      Log Koc:  3.350 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.776 (BCF = 59.75)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+006  hours   (5.605E+004 days)
    Half-Life from Model Lake : 1.468E+007  hours   (6.115E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00647         1.47         1000       
   Water     10.7            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.455           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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