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Search term: MF = 'C_{16}H_{16}BrNO_{2}'
ChemSpider 2D Image | N-(2-Bromo-4-methylphenyl)-2-ethoxybenzamide | C16H16BrNO2

N-(2-Bromo-4-methylphenyl)-2-ethoxybenzamide

  • Molecular FormulaC16H16BrNO2
  • Average mass334.208 Da
  • Monoisotopic mass333.036438 Da
  • ChemSpider ID703128

More details:

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

314022-94-1 [RN]
Benzamide, N-(2-bromo-4-methylphenyl)-2-ethoxy- [ACD/Index Name]
N-(2-Brom-4-methylphenyl)-2-ethoxybenzamid [German] [ACD/IUPAC Name]
N-(2-Bromo-4-methylphenyl)-2-ethoxybenzamide [ACD/IUPAC Name]
N-(2-Bromo-4-méthylphényl)-2-éthoxybenzamide [French] [ACD/IUPAC Name]
95%
MFCD01033967 [MDL number]
N-(2-bromo-4-methylphenyl)(2-ethoxyphenyl)carboxamide
N-(2-Bromo-4-methyl-phenyl)-2-ethoxy-benzamide

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

AK-968/11368655 [DBID]
BAS 00540545 [DBID]
ZINC00311818 [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: 373.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.8±27.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 686.08
    ACD/KOC (pH 5.5): 3731.44
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 686.07
    ACD/KOC (pH 7.4): 3731.42
    Polar Surface Area: 38 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 241.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  2.22
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8748
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3553
   Biowin6 (MITI Non-Linear Model):   0.1400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6471
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  2.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2748 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1303
      Log Koc:  3.115 

 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 = 2.492 (BCF = 310.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+007  hours   (1.057E+006 days)
    Half-Life from Model Lake : 2.767E+008  hours   (1.153E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000824        8.48         1000       
   Water     8.31            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.59            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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