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ChemSpider 2D Image | 17-Hydroxy-7-methylestr-4-en-3-one | C19H28O2

17-Hydroxy-7-methylestr-4-en-3-one

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID251525

More details:

Date of deprecation: 16:13, Nov 28, 2016
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

17-Hydroxy-7-methylestr-4-en-3-on [German] [ACD/IUPAC Name]
17-Hydroxy-7-methylestr-4-en-3-one [ACD/IUPAC Name]
17-Hydroxy-7-méthylestr-4-én-3-one [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17-hydroxy-7-methyl- [ACD/Index Name]
19-Nor-7α-methyltestosterone
3764-87-2 [RN]
37891-88-6 [RN]
7α-Methyl-19-nortestosterone
Estr-4-en-3-one, 17-hydroxy-7-methyl-, (7α,17β)-
Estr-4-en-3-one, 17β-hydroxy-7α-methyl-

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

NSC142229 [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: 439.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±6.0 kJ/mol
Flash Point: 187.3±21.3 °C
Index of Refraction: 1.558
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.98
ACD/KOC (pH 5.5): 1128.04
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.98
ACD/KOC (pH 7.4): 1128.04
Polar Surface Area: 37 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 257.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  80.35
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.63 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 :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.360E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5919
   Biowin2 (Non-Linear Model)     :   0.1048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4203
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5933
 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):  4.01E-005 Pa (3.01E-007 mm Hg)
  Log Koa (Koawin est  ): 10.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0748 
       Octanol/air (Koa) model:  0.00289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7853 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 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): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1498
      Log Koc:  3.176 

 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 = 1.790 (BCF = 61.61)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.817E+005  hours   (1.174E+004 days)
    Half-Life from Model Lake : 3.073E+006  hours   (1.28E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0389          1.42         1000       
   Water     16.1            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.621           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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