ChemSpider 2D Image | norethandrolone | C20H30O2

norethandrolone

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID5649
  • defined stereocentres - 6 of 6 defined stereocentres


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

(17α)-17-Hydroxy-19-norpregn-4-en-3-on [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norpregn-4-en-3-one [ACD/IUPAC Name]
(17α)-17-Hydroxy-19-norprégn-4-én-3-one [French] [ACD/IUPAC Name]
17a-Ethyl-17-hydroxy-19-norandrost-4-en-3-one
17a-Ethyl-17-hydroxy-4-norandrosten-3-one
17a-Ethyl-19-nortestosterone
17α-Ethyl-19-nortestosterone
19-Nor-17α-pregn-4-en-3-one, 17-hydroxy-
19-Norpregn-4-en-3-one, 17-hydroxy-, (17α)-
19-Norpregn-4-en-3-one, 17-hydroxy-, (17α)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

664 [DBID]
CB 8022 [DBID]
NSC 70581 [DBID]
NSC70581 [DBID]
NSC9893 [DBID]
SC 5914 [DBID]
U 6817 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±6.0 kJ/mol
    Flash Point: 190.5±21.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 87.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.14
    ACD/KOC (pH 5.5): 1801.88
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.14
    ACD/KOC (pH 7.4): 1801.88
    Polar Surface Area: 37 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 273.2±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) =  3.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  396.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
        MP  (exp database):  140.5 deg C
        Subcooled liquid VP: 2.39E-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):  23.63
           log Kow used: 3.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.285 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 :   4.68E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.745E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.76  (KowWin est)
      Log Kaw used:  -6.718  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.478
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2425
       Biowin2 (Non-Linear Model)     :   0.0056
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0841  (months      )
       Biowin4 (Primary Survey Model) :   3.0823  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3293
       Biowin6 (MITI Non-Linear Model):   0.0628
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2333
     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):  3.19E-005 Pa (2.39E-007 mm Hg)
      Log Koa (Koawin est  ): 10.478
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0941 
           Octanol/air (Koa) model:  0.00738 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.773 
           Mackay model           :  0.883 
           Octanol/air (Koa) model:  0.371 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.1277 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.176 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2694
          Log Koc:  3.430 
    
     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 = 2.195 (BCF = 156.8)
           log Kow used: 3.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.176E+005  hours   (9066 days)
        Half-Life from Model Lake : 2.374E+006  hours   (9.89E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.42  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    20.18  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       0.0273          1.44         1000       
       Water     12.2            1.44e+003    1000       
       Soil      85.8            2.88e+003    1000       
       Sediment  2.02            1.3e+004     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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