ChemSpider 2D Image | (5β)pregnane-3,11,20-trione | C21H30O3

(5β)pregnane-3,11,20-trione

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID92268

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5β)pregnane-3,11,20-trione
(5β)-Pregnan-3,11,20-trion [German] [ACD/IUPAC Name]
(5β)-Pregnane-3,11,20-trione [ACD/IUPAC Name]
(5β)-Prégnane-3,11,20-trione [French] [ACD/IUPAC Name]
1474-68-6 [RN]
5β-Pregnane-3,11,20-trione
Pregnane-3,11,20-trione, (5β)-
Pregnane-3,11,20-trione, (5β)- [ACD/Index Name]
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyldodecahydro-1H-cyclopenta[a]phenanthrene-3,11(2H,4H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U-1373 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 199.2±23.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.97
    ACD/KOC (pH 5.5): 757.71
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.97
    ACD/KOC (pH 7.4): 757.71
    Polar Surface Area: 51 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 298.4±3.0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  126.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-011  atm-m3/mole
   Group Method:   9.09E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.172E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -8.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2428
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9772  (months      )
   Biowin4 (Primary Survey Model) :   2.9974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4387
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0096
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9134 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.321E+004
      Log Koc:  4.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.931 (BCF = 8.527)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.171E+010  hours   (4.879E+008 days)
    Half-Life from Model Lake : 1.277E+011  hours   (5.322E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       7.42e-007       5.98         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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