ChemSpider 2D Image | ethylestrenol | C20H32O

ethylestrenol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID13168

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(17a)-19-Norpregn-4-en-17-ol
(17α)-19-Norpregn-4-en-17-ol [ACD/IUPAC Name]
(17α)-19-Norpregn-4-en-17-ol [German] [ACD/IUPAC Name]
(17α)-19-Norprégn-4-én-17-ol [French] [ACD/IUPAC Name]
17a-Ethyl-17b-hydroxy-4-estrene
17a-Ethylestr-4-en-17b-ol
17b-Hydroxy-17a-ethyl-19-nor-4-androstene
19-Nor-17α-pregn-4-en-17-ol
19-Nor-17α-pregn-4-en-17-ol (8CI)
19-Nor-17α-pregn-4-en-17β-ol
More...

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

1107 [DBID]
ORG 483 [DBID]
D01414 [DBID]
HSDB 3327 [DBID]
NSC 37726 [DBID]
ORG-483 [DBID]
  • Miscellaneous

    • Safety:

      A14AB02 Wikidata Q764283

    • Chemical Class:

      A 17<stereo>beta</stereo>-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17<stereo>alpha</stereo> and 1 7<stereo>beta</stereo> positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with del ayed bone growth. ChEBI CHEBI:31578
      A 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 1; 7beta positions, respectively. I t is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with del; ayed bone growth. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31578
      A 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. ChEBI CHEBI:31578

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 401.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 167.4±20.7 °C
Index of Refraction: 1.547
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13857.99
ACD/KOC (pH 5.5): 32078.72
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13857.99
ACD/KOC (pH 7.4): 32078.72
Polar Surface Area: 20 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 276.3±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-007  (Modified Grain method)
    MP  (exp database):  77 deg C
    Subcooled liquid VP: 2.14E-006 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):  0.8927
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.1247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2729
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9614
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 8.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  8.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.00687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4506 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+004
      Log Koc:  4.469 

 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 = 3.551 (BCF = 3560)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.97  hours   (1.874 days)
    Half-Life from Model Lake :        633  hours   (26.37 days)

 Removal In Wastewater Treatment:
    Total removal:              88.55  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.72  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00902         0.496        1000       
   Water     5.13            1.44e+003    1000       
   Soil      49.2            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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