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Search term: MF = 'C_{16}H_{17}BrN_{2}O'
ChemSpider 2D Image | N~2~-Benzyl-N-(4-bromophenyl)-N~2~-methylglycinamide | C16H17BrN2O

N2-Benzyl-N-(4-bromophenyl)-N2-methylglycinamide

  • Molecular FormulaC16H17BrN2O
  • Average mass333.223 Da
  • Monoisotopic mass332.052429 Da
  • ChemSpider ID666778

More details:

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

Acetamide, N-(4-bromophenyl)-2-[methyl(phenylmethyl)amino]- [ACD/Index Name]
N2-Benzyl-N-(4-bromophenyl)-N2-methylglycinamide [ACD/IUPAC Name]
N2-Benzyl-N-(4-bromophényl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]
N2-Benzyl-N-(4-bromphenyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
2-[BENZYL(METHYL)AMINO]-N-(4-BROMOPHENYL)ACETAMIDE
N-(4-bromophenyl)-2-[methylbenzylamino]acetamide
N2-benzyl-N1-(4-bromophenyl)-N2-methylglycinamide
N2-benzyl-N1-(4-bromophenyl)-N2-methylglycinamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 464.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.6±25.9 °C
Index of Refraction: 1.634
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 44.84
ACD/KOC (pH 5.5): 353.18
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.24
ACD/KOC (pH 7.4): 1411.90
Polar Surface Area: 32 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 239.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  11.79
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.2435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0398  (months      )
   Biowin4 (Primary Survey Model) :   3.1358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0026
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5083
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  6.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8695 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6076
      Log Koc:  3.784 

 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 = 1.844 (BCF = 69.79)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.453E+008  hours   (2.272E+007 days)
    Half-Life from Model Lake : 5.949E+009  hours   (2.479E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.96e-005       2.82         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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