ChemSpider 2D Image | (3Z,17xi)-3-[(Hexanoyloxy)imino]-19-norpregn-4-en-20-yn-17-yl acetate | C28H39NO4

(3Z,17ξ)-3-[(Hexanoyloxy)imino]-19-norpregn-4-en-20-yn-17-yl acetate

  • Molecular FormulaC28H39NO4
  • Average mass453.614 Da
  • Monoisotopic mass453.287903 Da
  • ChemSpider ID7852879

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3Z,17ξ)-3-[(Hexanoyloxy)imino]-19-norpregn-4-en-20-in-17-yl-acetat [German] [ACD/IUPAC Name]
(3Z,17ξ)-3-[(Hexanoyloxy)imino]-19-norpregn-4-en-20-yn-17-yl acetate [ACD/IUPAC Name]
Acétate de (3Z,17ξ)-3-[(hexanoyloxy)imino]-19-norprégn-4-én-20-yn-17-yle [French] [ACD/IUPAC Name]
Estr-4-en-3-one, 17-(acetyloxy)-17-ethynyl-, 3-[O-(1-oxohexyl)oxime], (3Z)- [ACD/Index Name]
17-Hydroxy-19-nor-17-α-pregn-4-en-20-yn-3-one acetate (ester) O-hexanoyloxime
19-NOR-17-A-PREGN-4-EN-20-YN-3-ONE,17-HYDROXY-,ACETATE ,O-HEXANOYLOXIME
19-Nor-17-α-pregn-4-en-20-yn-3-one, 17-hydroxy-, acetate (ester), O-hexanoyloxime
22234-06-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 164.9±27.3 °C
Index of Refraction: 1.580
Molar Refractivity: 129.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 69046.98
ACD/KOC (pH 5.5): 101260.54
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 69046.98
ACD/KOC (pH 7.4): 101260.54
Polar Surface Area: 65 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 388.4±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.001397
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -4.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4463
   Biowin2 (Non-Linear Model)     :   0.2777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2110  (months      )
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9888
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 11.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.0286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0962 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 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): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.406E+006
      Log Koc:  6.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.367E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.371  days   
  Kb Half-Life at pH 7:     183.708  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.766 (BCF = 5.84e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      556.4  hours   (23.18 days)
    Half-Life from Model Lake :       6248  hours   (260.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0131          1.35         1000       
   Water     1.55            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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