ChemSpider 2D Image | Asoprisnil | C28H35NO4

Asoprisnil

  • Molecular FormulaC28H35NO4
  • Average mass449.582 Da
  • Monoisotopic mass449.256622 Da
  • ChemSpider ID7851660
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(11β,17β)-11-{4-[(E)-(Hydroxyimino)methyl]phenyl}-17-methoxy-17-(methoxymethyl)estra-4,9-dien-3-on [German] [ACD/IUPAC Name]
(11β,17β)-11-{4-[(E)-(Hydroxyimino)methyl]phenyl}-17-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one [ACD/IUPAC Name]
(11β,17β)-11-{4-[(E)-(Hydroxyimino)méthyl]phényl}-17-méthoxy-17-(méthoxyméthyl)estra-4,9-dién-3-one [French] [ACD/IUPAC Name]
11β-(4-((E)-(Hydroxyimino)methyl)phenyl)-17β-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one
199396-76-4 [RN]
72W09924WP
8202
Benzaldehyde, 4-[(11β,17β)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]-, 1-oxime [ACD/Index Name]
J 867
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02996 [DBID]
J-867 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1675
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1675
      no pictogram Axon Medchem 1675
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1675
      Warning Axon Medchem 1675

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 317.9±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1681.83
ACD/KOC (pH 5.5): 7089.44
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1681.10
ACD/KOC (pH 7.4): 7086.36
Polar Surface Area: 68 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 360.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  0.1305
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4676
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1363
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2162
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 16.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  4.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.3626 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.220 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+005
      Log Koc:  5.333 

 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 = 2.961 (BCF = 913.9)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.756E+010  hours   (7.316E+008 days)
    Half-Life from Model Lake : 1.916E+011  hours   (7.982E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000174        0.0186       1000       
   Water     5.17            4.32e+003    1000       
   Soil      80.6            8.64e+003    1000       
   Sediment  14.2            3.89e+004    0          
     Persistence Time: 5.13e+003 hr




                    

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