ChemSpider 2D Image | N-(2-Oxo-3-azepanyl)-2-{[(20-oxopregn-4-en-3-ylidene)amino]oxy}acetamide | C29H43N3O4

N-(2-Oxo-3-azepanyl)-2-{[(20-oxopregn-4-en-3-ylidene)amino]oxy}acetamide

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID2983020

More details:

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

Acetamide, N-(hexahydro-2-oxo-1H-azepin-3-yl)-2-[[(20-oxopregn-4-en-3-ylidene)amino]oxy]- [ACD/Index Name]
N-(2-Oxo-3-azepanyl)-2-{[(20-oxopregn-4-en-3-yliden)amino]oxy}acetamid [German] [ACD/IUPAC Name]
N-(2-Oxo-3-azepanyl)-2-{[(20-oxopregn-4-en-3-ylidene)amino]oxy}acetamide [ACD/IUPAC Name]
N-(2-Oxo-3-azépanyl)-2-{[(20-oxoprégn-4-én-3-ylidène)amino]oxy}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 137.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.70
ACD/KOC (pH 5.5): 1747.27
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.70
ACD/KOC (pH 7.4): 1747.27
Polar Surface Area: 97 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 376.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-016  (Modified Grain method)
    Subcooled liquid VP: 3.14E-013 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):  2.376
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.111E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8892
 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):  4.19E-011 Pa (3.14E-013 mm Hg)
  Log Koa (Koawin est  ): 14.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+004 
       Octanol/air (Koa) model:  31.6 
   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 = 140.7422 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  4.581E+006
      Log Koc:  6.661 

 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 = 1.549 (BCF = 35.37)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.267E+009  hours   (3.444E+008 days)
    Half-Life from Model Lake : 9.018E+010  hours   (3.758E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0205          1.7          1000       
   Water     10.3            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.237           3.89e+004    0          
     Persistence Time: 3.61e+003 hr

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