ChemSpider 2D Image | 4-Bromo-N-(3,4-dimethylphenyl)benzamide | C15H14BrNO

4-Bromo-N-(3,4-dimethylphenyl)benzamide

  • Molecular FormulaC15H14BrNO
  • Average mass304.182 Da
  • Monoisotopic mass303.025879 Da
  • ChemSpider ID671535

More details:

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

4-Brom-N-(3,4-dimethylphenyl)benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-(3,4-dimethylphenyl)benzamide [ACD/IUPAC Name]
4-Bromo-N-(3,4-diméthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-(3,4-dimethylphenyl)- [ACD/Index Name]
331236-54-5 [RN]
4-Bromo-N-(3,4-dimethyl-phenyl)-benzamide
AC1LGAOQ
AGN-PC-0JW4Y7
AKOS000202857
MCULE-1343534652
More...

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

A0223/0010004 [DBID]
AG-205/07814017 [DBID]
ZINC00246302 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58223
      36/37/38 Alfa Aesar H58223
      H315-H319-H335 Alfa Aesar H58223
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58223
      Warning Alfa Aesar H58223

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±27.9 °C
Index of Refraction: 1.640
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1109.84
ACD/KOC (pH 5.5): 5264.98
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1109.84
ACD/KOC (pH 7.4): 5264.98
Polar Surface Area: 29 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 217.0±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1.159
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.7020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1870  (months      )
   Biowin4 (Primary Survey Model) :   3.3237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2410
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1433
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1265 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 2.907 (BCF = 807.4)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+006  hours   (7.175E+004 days)
    Half-Life from Model Lake : 1.879E+007  hours   (7.827E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00441         6.24         1000       
   Water     7.34            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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