ChemSpider 2D Image | N-[2-(4-Fluorophenyl)ethyl]-N'-(3-methoxyphenyl)ethanediamide | C17H17FN2O3

N-[2-(4-Fluorophenyl)ethyl]-N'-(3-methoxyphenyl)ethanediamide

  • Molecular FormulaC17H17FN2O3
  • Average mass316.327 Da
  • Monoisotopic mass316.122314 Da
  • ChemSpider ID2924104

More details:

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

Ethanediamide, N1-[2-(4-fluorophenyl)ethyl]-N2-(3-methoxyphenyl)- [ACD/Index Name]
N-[2-(4-Fluorophenyl)ethyl]-N'-(3-methoxyphenyl)ethanediamide [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)éthyl]-N'-(3-méthoxyphényl)éthanediamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)ethyl]-N'-(3-methoxyphenyl)ethandiamid [German] [ACD/IUPAC Name]
489416-04-8 [RN]
N-[2-(4-Fluoro-phenyl)-ethyl]-N'-(3-methoxy-phenyl)-oxalamide
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxyphenyl)oxamide
N`-[2-(4-FLUOROPHENYL)ETHYL]-N-(3-METHOXYPHENYL)ETHANEDIAMIDE
N1-[2-(4-fluorophenyl)ethyl]-N2-(3-methoxyphenyl)ethanediamide

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

ZINC04903482 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.21
    ACD/KOC (pH 5.5): 598.52
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 53.19
    ACD/KOC (pH 7.4): 598.27
    Polar Surface Area: 67 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 250.4±3.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  43.26
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  593.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8518  (months      )
   Biowin4 (Primary Survey Model) :   3.8243  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2968
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0605
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1886 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.9
      Log Koc:  2.570 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.282E+009  hours   (3.034E+008 days)
    Half-Life from Model Lake : 7.944E+010  hours   (3.31E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00022         1.21         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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