ChemSpider 2D Image | N,N'-Bis(2-fluorophenyl)terephthalamide | C20H14F2N2O2

N,N'-Bis(2-fluorophenyl)terephthalamide

  • Molecular FormulaC20H14F2N2O2
  • Average mass352.334 Da
  • Monoisotopic mass352.102325 Da
  • ChemSpider ID260258

More details:

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

1,4-Benzenedicarboxamide, N1,N4-bis(2-fluorophenyl)- [ACD/Index Name]
N,N'-bis(2-fluorophenyl)benzene-1,4-dicarboxamide
N,N'-Bis(2-fluorophényl)téréphtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-fluorophenyl)terephthalamide [ACD/IUPAC Name]
N,N'-Bis(2-fluorphenyl)terephthalamid [German] [ACD/IUPAC Name]
1,4-benzenedicarboxamide, N,N'-bis(2-fluorophenyl)-
1-N,4-N-bis(2-fluorophenyl)benzene-1,4-dicarboxamide
326899-10-9 [RN]
MFCD00784260
N-(2-fluorophenyl){4-[N-(2-fluorophenyl)carbamoyl]phenyl}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC164131 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 372.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.1±26.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.22
    ACD/KOC (pH 5.5): 1621.92
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.20
    ACD/KOC (pH 7.4): 1621.78
    Polar Surface Area: 58 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 255.6±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-012  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  30.8
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.883E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6199
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0506
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4448
 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):  7.91E-008 Pa (5.93E-010 mm Hg)
  Log Koa (Koawin est  ): 13.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  4.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1312 E-12 cm3/molecule-sec
      Half-Life =     1.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.056 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    :  1.303E+004
      Log Koc:  4.115 

 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 = 1.364 (BCF = 23.13)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.838E+009  hours   (7.657E+007 days)
    Half-Life from Model Lake : 2.005E+010  hours   (8.354E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00358         28.1         1000       
   Water     9.78            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.35e+003 hr

    Click to predict properties on the Chemicalize site


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