ChemSpider 2D Image | 6-Dehydroprogesterone | C21H28O2

6-Dehydroprogesterone

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID92140
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

1162-56-7 [RN]
6-Dehydroprogesterone
Pregna-4,6-dien-3,20-dion [German] [ACD/IUPAC Name]
Pregna-4,6-diene-3,20-dione [ACD/Index Name] [ACD/IUPAC Name]
Prégna-4,6-diène-3,20-dione [French] [ACD/IUPAC Name]
(1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
[1162-56-7] [RN]
6-Dehydropregesteron
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EF38VA583P [DBID]
UNII:EF38VA583P [DBID]
UNII-EF38VA583P [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: 462.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 172.2±25.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.60
    ACD/KOC (pH 5.5): 1491.82
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.60
    ACD/KOC (pH 7.4): 1491.82
    Polar Surface Area: 34 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 282.3±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) =  3.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  397.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.18E-007  (Modified Grain method)
        MP  (exp database):  169.5 deg C
        Subcooled liquid VP: 2.23E-005 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):  11.71
           log Kow used: 3.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.3393 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.65E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.521E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.45  (KowWin est)
      Log Kaw used:  -5.721  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.171
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2446
       Biowin2 (Non-Linear Model)     :   0.0031
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0395  (months      )
       Biowin4 (Primary Survey Model) :   3.0456  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3412
       Biowin6 (MITI Non-Linear Model):   0.0481
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6377
     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):  0.00297 Pa (2.23E-005 mm Hg)
      Log Koa (Koawin est  ): 9.171
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00101 
           Octanol/air (Koa) model:  0.000364 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0352 
           Mackay model           :  0.0747 
           Octanol/air (Koa) model:  0.0283 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 193.6409 E-12 cm3/molecule-sec
          Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.663 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
          Half-Life =     0.218 Days (at 7E11 mol/cm3)
          Half-Life =      5.224 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7987
          Log Koc:  3.902 
    
     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 = 1.958 (BCF = 90.71)
           log Kow used: 3.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.226E+004  hours   (927.4 days)
        Half-Life from Model Lake :  2.43E+005  hours   (1.012E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.95  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.77  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       0.0278          1.06         1000       
       Water     14              1.44e+003    1000       
       Soil      84.9            2.88e+003    1000       
       Sediment  1.06            1.3e+004     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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