ChemSpider 2D Image | N-Benzyl-2-(4-bromophenyl)acetamide | C15H14BrNO

N-Benzyl-2-(4-bromophenyl)acetamide

  • Molecular FormulaC15H14BrNO
  • Average mass304.182 Da
  • Monoisotopic mass303.025879 Da
  • ChemSpider ID583245

More details:

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

Benzeneacetamide, 4-bromo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-(4-bromophenyl)acetamide [ACD/IUPAC Name]
N-Benzyl-2-(4-bromophényl)acétamide [French] [ACD/IUPAC Name]
N-Benzyl-2-(4-bromphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-bromophenyl)-N-benzylacetamide
335398-50-0 [RN]
AC1LDN0X
AGN-PC-0JUPAB
MFCD02218666
N-benzyl-2-(4-bromophenyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15442615 [DBID]
BAS 02258259 [DBID]
BIM-0010167.P001 [DBID]
CBMicro_010154 [DBID]
ZINC00030701 [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: 497.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±26.8 °C
    Index of Refraction: 1.604
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 483.06
    ACD/KOC (pH 5.5): 2902.77
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 483.06
    ACD/KOC (pH 7.4): 2902.77
    Polar Surface Area: 29 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 46.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-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):  9.599
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -8.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8853
   Biowin2 (Non-Linear Model)     :   0.8888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5016
 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  ): 12.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3704 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.840 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    :  2.157E+004
      Log Koc:  4.334 

 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 = 2.079 (BCF = 120)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+007  hours   (6.669E+005 days)
    Half-Life from Model Lake : 1.746E+008  hours   (7.275E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000843        15.7         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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