ChemSpider 2D Image | N-Benzyl-4-bromo-N-methylbenzamide | C15H14BrNO

N-Benzyl-4-bromo-N-methylbenzamide

  • Molecular FormulaC15H14BrNO
  • Average mass304.182 Da
  • Monoisotopic mass303.025879 Da
  • ChemSpider ID657004

More details:

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

Benzamide, 4-bromo-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-brom-N-methylbenzamid [German] [ACD/IUPAC Name]
N-Benzyl-4-bromo-N-methylbenzamide [ACD/IUPAC Name]
N-Benzyl-4-bromo-N-méthylbenzamide [French] [ACD/IUPAC Name]
325980-59-4 [RN]
346690-27-5 [RN]
5259-26-7 [RN]
AC1LFC4O
AC1Q5DRG
AGN-PC-0JVWBV
More...

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

ZINC00201143 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar [H57233] , H57878
      36/37/38 Alfa Aesar [H57233] , H57878
      H315-H319-H335 Alfa Aesar H57878
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H57878
      Warning Alfa Aesar H57878

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

Density: 1.4±0.1 g/cm3
Boiling Point: 439.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.5±26.8 °C
Index of Refraction: 1.610
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.75
ACD/KOC (pH 5.5): 2392.62
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.75
ACD/KOC (pH 7.4): 2392.62
Polar Surface Area: 20 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 221.6±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  16.75
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8306
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1193
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4594
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.0374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3510 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6057
      Log Koc:  3.782 

 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 = 1.861 (BCF = 72.64)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+006  hours   (1.24E+005 days)
    Half-Life from Model Lake : 3.248E+007  hours   (1.353E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00273         10.1         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.58            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


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