ChemSpider 2D Image | N,N'-Bis[2-(2-fluorophenoxy)ethyl]ethanediamide | C18H18F2N2O4

N,N'-Bis[2-(2-fluorophenoxy)ethyl]ethanediamide

  • Molecular FormulaC18H18F2N2O4
  • Average mass364.343 Da
  • Monoisotopic mass364.123474 Da
  • ChemSpider ID3417050

More details:

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

Ethanediamide, N1,N2-bis[2-(2-fluorophenoxy)ethyl]- [ACD/Index Name]
N,N'-Bis[2-(2-fluorophenoxy)ethyl]ethanediamide [ACD/IUPAC Name]
N,N'-Bis[2-(2-fluorophénoxy)éthyl]éthanediamide [French] [ACD/IUPAC Name]
N,N'-Bis[2-(2-fluorphenoxy)ethyl]ethandiamid [German] [ACD/IUPAC Name]
ethanediamide, N,N'-bis[2-(2-fluorophenoxy)ethyl]-
MFCD00364386
N,N'-bis[2-(2-fluorophenoxy)ethyl]oxamide

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

ZINC03068004 [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: 1.542
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.73
    ACD/KOC (pH 5.5): 485.55
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.72
    ACD/KOC (pH 7.4): 485.49
    Polar Surface Area: 77 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 284.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  49.92
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.655E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3618
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5701
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6031
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  390 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3382 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.935 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    :  2373
      Log Koc:  3.375 

 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 = 1.109 (BCF = 12.86)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+011  hours   (1.35E+010 days)
    Half-Life from Model Lake : 3.534E+012  hours   (1.472E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.19e-005       3.87         1000       
   Water     15              4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.14e+003 hr

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