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Search term: MF = 'C_{16}H_{17}BrN_{2}O'
ChemSpider 2D Image | N-(4-Bromo-3-methylphenyl)-3-(dimethylamino)benzamide | C16H17BrN2O

N-(4-Bromo-3-methylphenyl)-3-(dimethylamino)benzamide

  • Molecular FormulaC16H17BrN2O
  • Average mass333.223 Da
  • Monoisotopic mass332.052429 Da
  • ChemSpider ID601666

More details:

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

Benzamide, N-(4-bromo-3-methylphenyl)-3-(dimethylamino)- [ACD/Index Name]
N-(4-Brom-3-methylphenyl)-3-(dimethylamino)benzamid [German] [ACD/IUPAC Name]
N-(4-Bromo-3-methylphenyl)-3-(dimethylamino)benzamide [ACD/IUPAC Name]
N-(4-Bromo-3-méthylphényl)-3-(diméthylamino)benzamide [French] [ACD/IUPAC Name]
[3-(dimethylamino)phenyl]-N-(4-bromo-3-methylphenyl)carboxamide
328284-28-2 [RN]
N-(4-Bromo-3-methyl-phenyl)-3-dimethylamino-benzamide

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

BIM-0000808.P001 [DBID]
CBMicro_000713 [DBID]
ZINC00060790 [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: 383.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.8±27.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 575.62
    ACD/KOC (pH 5.5): 3275.77
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 584.89
    ACD/KOC (pH 7.4): 3328.48
    Polar Surface Area: 32 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 238.8±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-007 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):  1.614
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5381
   Biowin2 (Non-Linear Model)     :   0.0866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9429  (months      )
   Biowin4 (Primary Survey Model) :   3.0624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0292
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0056
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.8396 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2710
      Log Koc:  3.433 

 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 = 2.622 (BCF = 419.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+008  hours   (5.215E+006 days)
    Half-Life from Model Lake : 1.365E+009  hours   (5.689E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000159        1.53         1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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