ChemSpider 2D Image | melengestrol | C23H30O3

melengestrol

  • Molecular FormulaC23H30O3
  • Average mass354.483 Da
  • Monoisotopic mass354.219482 Da
  • ChemSpider ID8082266

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17a-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione [ACD/IUPAC Name]
17-Hydroxy-6-méthyl-16-méthylèneprégna-4,6-diène-3,20-dione [French] [ACD/IUPAC Name]
17-Hydroxy-6-methyl-16-methylenpregna-4,6-dien-3,20-dion [German] [ACD/IUPAC Name]
17-hydroxy-6-methyl-16-methylidenepregna-4,6-diene-3,20-dione
227-073-3 [EINECS]
5633-18-1 [RN]
6-Methyl-16-methylene-17a-hydroxy-D6-progesterone
BX98J4T6JU
melengestrol [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1528 [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: 512.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±6.0 kJ/mol
    Flash Point: 277.8±26.6 °C
    Index of Refraction: 1.572
    Molar Refractivity: 101.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 354.76
    ACD/KOC (pH 5.5): 2327.28
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 354.76
    ACD/KOC (pH 7.4): 2327.25
    Polar Surface Area: 54 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 45.5±5.0 dyne/cm
    Molar Volume: 306.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 8.48E-009 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):  10.19
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.827E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0407
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2582
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0445
 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):  1.13E-006 Pa (8.48E-009 mm Hg)
  Log Koa (Koawin est  ): 10.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.8715 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.343 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1041
      Log Koc:  3.018 

 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 = 2.245 (BCF = 175.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.288E+004  hours   (3454 days)
    Half-Life from Model Lake : 9.044E+005  hours   (3.768E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00433         0.405        1000       
   Water     6.78            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  1.84            3.89e+004    0          
     Persistence Time: 4.4e+003 hr

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