ChemSpider 2D Image | (3E,17alpha)-3-(Hydroxyimino)-19-norpregn-4-en-20-yn-17-ol | C20H27NO2

(3E,17α)-3-(Hydroxyimino)-19-norpregn-4-en-20-yn-17-ol

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID7845491

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3E,17α)-3-(Hydroxyimino)-19-norpregn-4-en-20-in-17-ol [German] [ACD/IUPAC Name]
(3E,17α)-3-(Hydroxyimino)-19-norpregn-4-en-20-yn-17-ol [ACD/IUPAC Name]
(3E,17α)-3-(Hydroxyimino)-19-norprégn-4-én-20-yn-17-ol [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17-ethynyl-17-hydroxy-, oxime, (3E,17β)- [ACD/Index Name]
(8S,10R,12R,14S,15S)-17-Ethynyl-17-hydroxy-13-(R)-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one oxime
17-Hydroxy-19-nor-17-α-pregn-4-en-20-yn-3-one oxime
19-Nor-17-α-pregn-4-en-20-yn-3-one, 17-hydroxy-, oxime
19-Norpregn-4-en-20-yn-3-one, 17-hydroxy-, oxime, (17-α)- (9CI)
23965-86-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL307896/
More...

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

BRN 2300127 [DBID]
SO-33 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 318.6±18.0 °C
Index of Refraction: 1.643
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 380.90
ACD/KOC (pH 5.5): 2448.79
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.90
ACD/KOC (pH 7.4): 2448.75
Polar Surface Area: 53 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 248.7±7.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 6.89E-009 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):  10.77
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7359 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.778E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2305
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0823  (months      )
   Biowin4 (Primary Survey Model) :   3.0886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7878
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5853 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.209E+004
      Log Koc:  4.964 

 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 = 1.985 (BCF = 96.65)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.062E+006  hours   (2.526E+005 days)
    Half-Life from Model Lake : 6.613E+007  hours   (2.755E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0287          1.37         1000       
   Water     13              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  1.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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