ChemSpider 2D Image | 2-Bromo-N-(2-methoxyphenyl)benzamide | C14H12BrNO2

2-Bromo-N-(2-methoxyphenyl)benzamide

  • Molecular FormulaC14H12BrNO2
  • Average mass306.155 Da
  • Monoisotopic mass305.005127 Da
  • ChemSpider ID589074

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

2-Brom-N-(2-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(2-methoxyphenyl)benzamide [ACD/IUPAC Name]
2-Bromo-N-(2-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-(2-methoxyphenyl)- [ACD/Index Name]
(2-bromophenyl)-N-(2-methoxyphenyl)carboxamide
2-Bromo-N-(2-methoxy-phenyl)-benzamide
303991-67-5 [RN]
AC1LDWEZ
AGN-PC-0JUSM4
AKOS000176777
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00039375 [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: 343.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.3±23.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.40
    ACD/KOC (pH 5.5): 1271.10
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.39
    ACD/KOC (pH 7.4): 1271.08
    Polar Surface Area: 38 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 208.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  25.08
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8335
   Biowin2 (Non-Linear Model)     :   0.8725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3561
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3968
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1977 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.2
      Log Koc:  2.640 

 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 = 1.693 (BCF = 49.28)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.557E+007  hours   (1.482E+006 days)
    Half-Life from Model Lake :  3.88E+008  hours   (1.617E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0004          19.4         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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