ChemSpider 2D Image | 2-Fluoro-N-(4-fluoro-3-nitrophenyl)benzamide | C13H8F2N2O3

2-Fluoro-N-(4-fluoro-3-nitrophenyl)benzamide

  • Molecular FormulaC13H8F2N2O3
  • Average mass278.211 Da
  • Monoisotopic mass278.050293 Da
  • ChemSpider ID1682290

More details:

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

2-Fluor-N-(4-fluor-3-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-(4-fluoro-3-nitrophenyl)benzamide [ACD/IUPAC Name]
2-Fluoro-N-(4-fluoro-3-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-(4-fluoro-3-nitrophenyl)- [ACD/Index Name]
2-Fluoro-N-(4-fluoro-3-nitro-phenyl)-benzamide
2-fluoro-N-{4-fluoro-3-nitrophenyl}benzamide
349129-37-9 [RN]
c13h8f2n2o3
MFCD01214112
N-(4-fluoro-3-nitrophenyl)(2-fluorophenyl)carboxamide

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

AE-641/01636034 [DBID]
ZINC02899121 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 324.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.2±27.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.55
    ACD/KOC (pH 5.5): 593.23
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.53
    ACD/KOC (pH 7.4): 592.94
    Polar Surface Area: 75 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 188.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  5.241
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0842
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6139
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  3.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5927 E-12 cm3/molecule-sec
      Half-Life =     4.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1145
      Log Koc:  3.059 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+008  hours   (6.193E+006 days)
    Half-Life from Model Lake : 1.622E+009  hours   (6.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.91e-005       99           1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

    Click to predict properties on the Chemicalize site


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