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ChemSpider 2D Image | Desoxycorticosterone acetate | C23H32O4

Desoxycorticosterone acetate

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID5737
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

11-Deoxycorticosterone acetate
2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate
2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethylacetat
200-275-9 [EINECS]
21-Acetoxy-4-pregnene-3,20-dione
21-Acetoxyprogesterone
21-Acetyloxypregn-4-ene-3,20-dione
21-Hydroxy-4-pregnene-3,20-dione 21-acetate
21-Hydroxyprogesterone 21-acetate
2570798
More...

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

6E0A168OB8 [DBID]
31000_FLUKA [DBID]
46347_RIEDEL [DBID]
AIDS236257 [DBID]
AIDS-236257 [DBID]
BRN 2570798 [DBID]
C14554 [DBID]
CCRIS 7517 [DBID]
D03698 [DBID]
D7000_SIGMA [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 218.0±30.2 °C
Index of Refraction: 1.542
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.58
ACD/KOC (pH 5.5): 2686.71
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.58
ACD/KOC (pH 7.4): 2686.71
Polar Surface Area: 60 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 324.3±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) =  3.71
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    MP  (exp database):  157 deg C
    Subcooled liquid VP: 6.33E-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):  10.59
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.73 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & VALVANI,SC ET AL (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6527 mg/L
    Wat Sol (Exper. database match) =  8.73
       Exper. Ref:  YALKOWSKY,SH & VALVANI,SC ET AL (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3902
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0470  (months      )
   Biowin4 (Primary Survey Model) :   3.1879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5828
   Biowin6 (MITI Non-Linear Model):   0.1936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5329
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 10.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.00662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1487 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 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): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3985
      Log Koc:  3.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.672 (BCF = 46.95)
       log Kow used: 3.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+006  hours   (4.32E+004 days)
    Half-Life from Model Lake : 1.131E+007  hours   (4.712E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0086          2.22         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.335           1.3e+004     0          
     Persistence Time: 2.47e+003 hr




                    

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