ChemSpider 2D Image | N-[2-(2-Fluorophenyl)ethyl]-N'-(2-furylmethyl)ethanediamide | C15H15FN2O3

N-[2-(2-Fluorophenyl)ethyl]-N'-(2-furylmethyl)ethanediamide

  • Molecular FormulaC15H15FN2O3
  • Average mass290.290 Da
  • Monoisotopic mass290.106659 Da
  • ChemSpider ID1470781

More details:

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

Ethanediamide, N1-[2-(2-fluorophenyl)ethyl]-N2-(2-furanylmethyl)- [ACD/Index Name]
N-[2-(2-Fluorophenyl)ethyl]-N'-(2-furylmethyl)ethanediamide [ACD/IUPAC Name]
N-[2-(2-Fluorophényl)éthyl]-N'-(2-furylméthyl)éthanediamide [French] [ACD/IUPAC Name]
N-[2-(2-Fluorphenyl)ethyl]-N'-(2-furylmethyl)ethandiamid [German] [ACD/IUPAC Name]
331428-07-0 [RN]
N-[2-(2-fluorophenyl)ethyl]-N'-(furan-2-ylmethyl)ethanediamide
N-[2-(2-fluorophenyl)ethyl]-N'-(furan-2-ylmethyl)oxamide
N`-[2-(2-FLUOROPHENYL)ETHYL]-N-(FURAN-2-YLMETHYL)ETHANEDIAMIDE
N`-[2-(2-FLUOROPHENYL)ETHYL]-N-[(FURAN-2-YL)METHYL]ETHANEDIAMIDE
N1-[2-(2-fluorophenyl)ethyl]-N2-(2-furylmethyl)ethanediamide

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

ZINC02291114 [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: 1.550
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.93
    ACD/KOC (pH 5.5): 229.29
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.93
    ACD/KOC (pH 7.4): 229.27
    Polar Surface Area: 71 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 231.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-008 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):  295.8
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -10.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2743
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9674  (months      )
   Biowin4 (Primary Survey Model) :   3.7847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0708
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3004 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2398
      Log Koc:  3.380 

 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 = 0.810 (BCF = 6.454)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+009  hours   (5.37E+007 days)
    Half-Life from Model Lake : 1.406E+010  hours   (5.858E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000237        2.07         1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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