ChemSpider 2D Image | 3,20-Dioxopregna-1,4,6-trien-17-yl acetate | C23H28O4

3,20-Dioxopregna-1,4,6-trien-17-yl acetate

  • Molecular FormulaC23H28O4
  • Average mass368.466 Da
  • Monoisotopic mass368.198761 Da
  • ChemSpider ID10050718

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2668-75-9 [RN]
3,20-Dioxopregna-1,4,6-trien-17-yl acetate [ACD/IUPAC Name]
3,20-Dioxopregna-1,4,6-trien-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3,20-dioxoprégna-1,4,6-trién-17-yle [French] [ACD/IUPAC Name]
L E5 B666 OV KU AHTTT&J A1 E1 FV1 FOV1 &&Pregna Form [WLN]
Pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)- [ACD/Index Name]
(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl acetate
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

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

ZINC04083644 [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: 507.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 220.1±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.02
    ACD/KOC (pH 5.5): 1202.45
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.02
    ACD/KOC (pH 7.4): 1202.45
    Polar Surface Area: 60 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 310.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  8.192
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.275 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 :   3.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2082
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8438  (months      )
   Biowin4 (Primary Survey Model) :   3.0403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5468
   Biowin6 (MITI Non-Linear Model):   0.1167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8261
 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):  0.000101 Pa (7.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7122 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3460
      Log Koc:  3.539 

 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 = 1.794 (BCF = 62.29)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.054E+006  hours   (1.273E+005 days)
    Half-Life from Model Lake : 3.332E+007  hours   (1.388E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0041          1.78         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.458           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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