ChemSpider 2D Image | N-(2-Fluorophenyl)-N'-isobutylethanediamide | C12H15FN2O2

N-(2-Fluorophenyl)-N'-isobutylethanediamide

  • Molecular FormulaC12H15FN2O2
  • Average mass238.258 Da
  • Monoisotopic mass238.111755 Da
  • ChemSpider ID1658091

More details:

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

Ethanediamide, N1-(2-fluorophenyl)-N2-(2-methylpropyl)- [ACD/Index Name]
N-(2-Fluorophenyl)-N'-isobutylethanediamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-N'-isobutyléthanediamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-N'-isobutylethandiamid [German] [ACD/IUPAC Name]
306745-05-1 [RN]
N-(2-fluorophenyl)-N'-(2-methylpropyl)ethane-1,2-diamide
N'-(2-fluorophenyl)-N-(2-methylpropyl)ethanediamide
N-(2-fluorophenyl)-N'-(2-methylpropyl)ethanediamide
N'-(2-fluorophenyl)-N-(2-methylpropyl)oxamide
N-(2-Fluoro-phenyl)-N'-isobutyl-oxalamide
More...

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

ZINC02864788 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.542
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.47
    ACD/KOC (pH 5.5): 132.49
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.46
    ACD/KOC (pH 7.4): 132.30
    Polar Surface Area: 58 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 199.1±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 9.24E-007 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):  680.6
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.305E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2444
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1573  (months      )
   Biowin4 (Primary Survey Model) :   3.9283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3064
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9804
 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):  0.000123 Pa (9.24E-007 mm Hg)
  Log Koa (Koawin est  ): 10.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.00865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3295 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.8
      Log Koc:  1.578 

 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 = 0.748 (BCF = 5.593)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+007  hours   (7.145E+005 days)
    Half-Life from Model Lake : 1.871E+008  hours   (7.795E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000881        9.39         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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