ChemSpider 2D Image | BV8153000 | C21H28O4

BV8153000

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID39833

  • defined stereocentres - 5 of 5 defined stereocentres

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

3,17-Dioxoandrost-4-en-4-yl acetate [ACD/IUPAC Name]
3,17-Dioxoandrost-4-en-4-yl-acetat [German] [ACD/IUPAC Name]
4-acetoxy-4-androstene-3,17-dione
4-ANDROSTEN-4-OL-3,17-DIONE ACETATE
61630-32-8 [RN]
Acétate de 3,17-dioxoandrost-4-én-4-yle [French] [ACD/IUPAC Name]
Androst-4-ene-3,17-dione, 4-(acetyloxy)- [ACD/Index Name]
BV8153000
MFCD00890870
(8R,9S,10R,13S,14S)-10,13-Dimethyl-3,17-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A9295_SIGMA [DBID]
BRN 5126061 [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: 501.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 219.2±30.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 119.10
    ACD/KOC (pH 5.5): 1065.47
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 119.10
    ACD/KOC (pH 7.4): 1065.47
    Polar Surface Area: 60 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 45.4±5.0 dyne/cm
    Molar Volume: 291.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  24.42
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.8 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 :   4.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.993E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -6.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4035
   Biowin2 (Non-Linear Model)     :   0.1038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.2284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5982
   Biowin6 (MITI Non-Linear Model):   0.2799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5248
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5020 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1196
      Log Koc:  3.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.498 (BCF = 31.48)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+005  hours   (9184 days)
    Half-Life from Model Lake : 2.405E+006  hours   (1.002E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.0259          1.81         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.25            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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