ChemSpider 2D Image | n-benzyl 3-bromobenzamide | C14H12BrNO

n-benzyl 3-bromobenzamide

  • Molecular FormulaC14H12BrNO
  • Average mass290.155 Da
  • Monoisotopic mass289.010223 Da
  • ChemSpider ID689035

More details:

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

161258-41-9 [RN]
Benzamide, 3-bromo-N-(phenylmethyl)- [ACD/Index Name]
n-benzyl 3-bromobenzamide
N-Benzyl-3-brombenzamid [German] [ACD/IUPAC Name]
N-Benzyl-3-bromobenzamide [ACD/IUPAC Name]
N-Benzyl-3-bromobenzamide [French] [ACD/IUPAC Name]
[161258-41-9] [RN]
4-(4-Methylphenyl)-2-butanone [ACD/IUPAC Name]
4-(p-Tolyl)butan-2-one
96%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00602381 [DBID]
CBDivE_013030 [DBID]
ZINC00286470 [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: 437.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.4±26.8 °C
    Index of Refraction: 1.614
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 365.34
    ACD/KOC (pH 5.5): 2376.76
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 365.34
    ACD/KOC (pH 7.4): 2376.76
    Polar Surface Area: 29 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 206.7±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  7.935
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8373
   Biowin2 (Non-Linear Model)     :   0.8457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1606
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6918 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4876
      Log Koc:  3.688 

 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 = 2.227 (BCF = 168.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.393E+006  hours   (2.664E+005 days)
    Half-Life from Model Lake : 6.974E+007  hours   (2.906E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00159         17.5         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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