ChemSpider 2D Image | Nomegestrol | C21H28O3

Nomegestrol

  • Molecular FormulaC21H28O3
  • Average mass328.445 Da
  • Monoisotopic mass328.203857 Da
  • ChemSpider ID62024
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17a)-17-Acetyl-17-hydroxy-6-methylestra-4,6-dien-3-one
10F89177CO
17-Hydroxy-6-methyl-19-norpregna-4,6-dien-3,20-dion [German] [ACD/IUPAC Name]
17-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione [ACD/IUPAC Name]
17-Hydroxy-6-méthyl-19-norprégna-4,6-diène-3,20-dione [French] [ACD/IUPAC Name]
19-Norpregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-
58691-88-6 [RN]
Estra-4,6-dien-3-one, 17-acetyl-17-hydroxy-6-methyl-, (17α)- [ACD/Index Name]
nomegestrol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5359 [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: 502.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±6.0 kJ/mol
    Flash Point: 271.8±26.6 °C
    Index of Refraction: 1.574
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.83
    ACD/KOC (pH 5.5): 1402.42
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.83
    ACD/KOC (pH 7.4): 1402.41
    Polar Surface Area: 54 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 47.3±5.0 dyne/cm
    Molar Volume: 279.5±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) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
        Subcooled liquid VP: 2.25E-008 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):  79.96
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.49 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 :   8.56E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.935E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -6.456  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.416
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2370
       Biowin2 (Non-Linear Model)     :   0.0025
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0041  (months      )
       Biowin4 (Primary Survey Model) :   3.0225  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2874
       Biowin6 (MITI Non-Linear Model):   0.0300
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5642
     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):  3E-006 Pa (2.25E-008 mm Hg)
      Log Koa (Koawin est  ): 9.416
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.00064 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.973 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  0.0487 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 258.2758 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.817 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
          Half-Life =     0.005 Days (at 7E11 mol/cm3)
          Half-Life =      7.419 Min
       Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  402.4
          Log Koc:  2.605 
    
     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 = 1.580 (BCF = 38)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.24E+005  hours   (5165 days)
        Half-Life from Model Lake : 1.352E+006  hours   (5.635E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.36  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  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       0.00351         0.11         1000       
       Water     16.5            1.44e+003    1000       
       Soil      83.1            2.88e+003    1000       
       Sediment  0.376           1.3e+004     0          
         Persistence Time: 1.5e+003 hr
    
    
    
    
                        

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