ChemSpider 2D Image | 3-(Allyloxy)-16-(hydroxyimino)estra-1,3,5(10)-trien-17-one | C21H25NO3

3-(Allyloxy)-16-(hydroxyimino)estra-1,3,5(10)-trien-17-one

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID5145492

More details:

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

3-(Allyloxy)-16-(hydroxyimino)estra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
3-(Allyloxy)-16-(hydroxyimino)estra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
3-(Allyloxy)-16-(hydroxyimino)estra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-16,17-dione, 3-(2-propen-1-yloxy)-, 16-oxime [ACD/Index Name]

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

NCIOpen2_009010 [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: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 708.88
ACD/KOC (pH 5.5): 3819.72
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 703.96
ACD/KOC (pH 7.4): 3793.21
Polar Surface Area: 59 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 265.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.7285
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0152 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.3578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0066  (months      )
   Biowin4 (Primary Survey Model) :   3.1224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2143
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8768
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 12.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  0.845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0228 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+005
      Log Koc:  5.156 

 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 = 2.900 (BCF = 795.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+006  hours   (1.322E+005 days)
    Half-Life from Model Lake : 3.461E+007  hours   (1.442E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0401          1.93         1000       
   Water     10.4            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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