ChemSpider 2D Image | 2-Ethoxy-N-{1-[(4-fluorobenzyl)amino]-3-methyl-1-oxo-2-butanyl}benzamide | C21H25FN2O3

2-Ethoxy-N-{1-[(4-fluorobenzyl)amino]-3-methyl-1-oxo-2-butanyl}benzamide

  • Molecular FormulaC21H25FN2O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5291421

More details:

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

2-Ethoxy-N-{1-[(4-fluorbenzyl)amino]-3-methyl-1-oxo-2-butanyl}benzamid [German] [ACD/IUPAC Name]
2-Ethoxy-N-{1-[(4-fluorobenzyl)amino]-3-methyl-1-oxo-2-butanyl}benzamide [ACD/IUPAC Name]
2-Éthoxy-N-{1-[(4-fluorobenzyl)amino]-3-méthyl-1-oxo-2-butanyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-ethoxy-N-[1-[[[(4-fluorophenyl)methyl]amino]carbonyl]-2-methylpropyl]- [ACD/Index Name]
2-[(2-ETHOXYPHENYL)FORMAMIDO]-N-[(4-FLUOROPHENYL)METHYL]-3-METHYLBUTANAMIDE

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-012  (Modified Grain method)
    Subcooled liquid VP: 6.76E-010 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):  4.811
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3125
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8026  (months      )
   Biowin4 (Primary Survey Model) :   3.8118  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0293
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4369
 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):  9.01E-008 Pa (6.76E-010 mm Hg)
  Log Koa (Koawin est  ): 13.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  20.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8195 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.885E+004
      Log Koc:  4.589 

 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 = 1.981 (BCF = 95.72)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+009  hours   (5.308E+007 days)
    Half-Life from Model Lake :  1.39E+010  hours   (5.79E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00829         4.36         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.785           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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