ChemSpider 2D Image | allylestrenol | C21H32O

allylestrenol

  • Molecular FormulaC21H32O
  • Average mass300.478 Da
  • Monoisotopic mass300.245331 Da
  • ChemSpider ID205855
  • defined stereocentres - 6 of 6 defined stereocentres


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

(17β)-17-(prop-2-en-1-yl)estr-4-en-17-ol
(17β)-17-prop-2-en-1-ylestr-4-en-17-ol
(8R,9S,10R,13S,14S,17R)-17-Allyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Allyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Allyl-13-méthyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol [French] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Allyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Allyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17R)-17-Allyl-13-méthyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol (non-preferred name) [French] [ACD/IUPAC Name]
17a-Allyl-17-hydroxy-19-nor-4-androstene
17-Allylestr-4-en-17b-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3148038 [DBID]
C12811 [DBID]
D01374 [DBID]
NSC 37723 [DBID]
NSC37723 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 405.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 170.6±20.7 °C
Index of Refraction: 1.553
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19346.38
ACD/KOC (pH 5.5): 40731.87
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19346.38
ACD/KOC (pH 7.4): 40731.87
Polar Surface Area: 20 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 287.8±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-007  (Modified Grain method)
    MP  (exp database):  80 deg C
    Subcooled liquid VP: 1.05E-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):  0.3785
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.270E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -3.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2366
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1109  (months      )
   Biowin4 (Primary Survey Model) :   3.1073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1024
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 8.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5833 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.428E+004
      Log Koc:  4.735 

 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 = 3.825 (BCF = 6677)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.28  hours   (1.928 days)
    Half-Life from Model Lake :      650.3  hours   (27.09 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00669         0.462        1000       
   Water     3.4             1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 3.45e+003 hr




                    

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