ChemSpider 2D Image | N-Benzyl-5-bromo-3-methyl-1-benzofuran-2-carboxamide | C17H14BrNO2

N-Benzyl-5-bromo-3-methyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC17H14BrNO2
  • Average mass344.203 Da
  • Monoisotopic mass343.020782 Da
  • ChemSpider ID1048291

More details:

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

2-Benzofurancarboxamide, 5-bromo-3-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-5-brom-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-Benzyl-5-bromo-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-Benzyl-5-bromo-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(5-bromo-3-methylbenzo[d]furan-2-yl)-N-benzylcarboxamide
714261-41-3 [RN]

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

ZINC01057169 [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: 508.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2177.72
ACD/KOC (pH 5.5): 8529.79
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2177.72
ACD/KOC (pH 7.4): 8529.78
Polar Surface Area: 42 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 239.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-010  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  0.7217
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.748E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8662
   Biowin2 (Non-Linear Model)     :   0.8191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1955  (months      )
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6562
 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):  9.75E-006 Pa (7.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8795 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.955E+004
      Log Koc:  4.695 

 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 = 2.878 (BCF = 755.6)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.466E+007  hours   (2.694E+006 days)
    Half-Life from Model Lake : 7.054E+008  hours   (2.939E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00124         8.05         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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