ChemSpider 2D Image | N-[4-(Acetylmethylamino)phenyl]-3-bromobenzamide | C16H15BrN2O2

N-[4-(Acetylmethylamino)phenyl]-3-bromobenzamide

  • Molecular FormulaC16H15BrN2O2
  • Average mass347.207 Da
  • Monoisotopic mass346.031677 Da
  • ChemSpider ID583525

More details:

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

349614-90-0 [RN]
Benzamide, N-[4-(acetylmethylamino)phenyl]-3-bromo- [ACD/Index Name]
N-[4-(Acetylmethylamino)phenyl]-3-bromobenzamide
N-{4-[Acetyl(methyl)amino]phenyl}-3-brombenzamid [German] [ACD/IUPAC Name]
N-{4-[Acetyl(methyl)amino]phenyl}-3-bromobenzamide [ACD/IUPAC Name]
N-{4-[Acétyl(méthyl)amino]phényl}-3-bromobenzamide [French] [ACD/IUPAC Name]
3-BROMO-N-[4-(N-METHYLACETAMIDO)PHENYL]BENZAMIDE
AC1LDNGH
AGN-PC-0JUPFW
MFCD02603852
More...

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

AK-968/41151325 [DBID]
ZINC00031022 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 412.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±24.6 °C
    Index of Refraction: 1.663
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.82
    ACD/KOC (pH 5.5): 763.92
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.83
    ACD/KOC (pH 7.4): 763.97
    Polar Surface Area: 49 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 236.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-010  (Modified Grain method)
    Subcooled liquid VP: 2.79E-008 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):  45.05
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -9.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8922
   Biowin2 (Non-Linear Model)     :   0.8561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1875  (months      )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2223
 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):  3.72E-006 Pa (2.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6723 E-12 cm3/molecule-sec
      Half-Life =     1.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 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 = 1.243 (BCF = 17.51)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.027E+007  hours   (2.511E+006 days)
    Half-Life from Model Lake : 6.575E+008  hours   (2.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00464         33.5         1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement