ChemSpider 2D Image | N-(4-Bromo-2-fluorophenyl)-1-benzofuran-2-carboxamide | C15H9BrFNO2

N-(4-Bromo-2-fluorophenyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC15H9BrFNO2
  • Average mass334.140 Da
  • Monoisotopic mass332.980072 Da
  • ChemSpider ID2267201

More details:

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

2-Benzofurancarboxamide, N-(4-bromo-2-fluorophenyl)- [ACD/Index Name]
N-(4-Brom-2-fluorphenyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2-fluorophenyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(4-Bromo-2-fluorophényl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
842113-34-2 [RN]
AC1MH2MK
AGN-PC-0KNLUE
AKOS000184709
Ambcb9012500
AP-970/43376328
More...

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

ZINC04841940 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 340.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.5±26.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 883.76
    ACD/KOC (pH 5.5): 4472.87
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 883.51
    ACD/KOC (pH 7.4): 4471.60
    Polar Surface Area: 42 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 205.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-009  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  7.535
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -8.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1217
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8636  (months      )
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0946
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4952
 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):  4.32E-005 Pa (3.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0694 
       Octanol/air (Koa) model:  0.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.715 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2036 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5854
      Log Koc:  3.767 

 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 = 2.014 (BCF = 103.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+007  hours   (8.064E+005 days)
    Half-Life from Model Lake : 2.111E+008  hours   (8.797E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00119         7.29         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.832           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement