ChemSpider 2D Image | 5-Bromo-N-(3-carbamoylphenyl)-2-methoxybenzamide | C15H13BrN2O3

5-Bromo-N-(3-carbamoylphenyl)-2-methoxybenzamide

  • Molecular FormulaC15H13BrN2O3
  • Average mass349.179 Da
  • Monoisotopic mass348.010956 Da
  • ChemSpider ID20733645

More details:

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

5-Brom-N-(3-carbamoylphenyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Bromo-N-(3-carbamoylphenyl)-2-methoxybenzamide [ACD/IUPAC Name]
5-Bromo-N-(3-carbamoylphényl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, N-[3-(aminocarbonyl)phenyl]-5-bromo-2-methoxy- [ACD/Index Name]
N-[3-(aminocarbonyl)phenyl]-5-bromo-2-methoxybenzamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 455.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.2±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.08
ACD/KOC (pH 5.5): 397.91
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.08
ACD/KOC (pH 7.4): 397.91
Polar Surface Area: 81 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 227.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-009 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):  54.18
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.922E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0232
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3465
   Biowin6 (MITI Non-Linear Model):   0.1093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8692
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  83.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6817 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.2
      Log Koc:  2.124 

 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 = 1.160 (BCF = 14.46)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.82E+010  hours   (2.425E+009 days)
    Half-Life from Model Lake : 6.349E+011  hours   (2.645E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       7.49e-005       18.8         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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