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Search term: MF = 'C_{16}H_{16}BrNO_{2}'
ChemSpider 2D Image | N-(4-Bromo-2,6-dimethylphenyl)-2-methoxybenzamide | C16H16BrNO2

N-(4-Bromo-2,6-dimethylphenyl)-2-methoxybenzamide

  • Molecular FormulaC16H16BrNO2
  • Average mass334.208 Da
  • Monoisotopic mass333.036438 Da
  • ChemSpider ID1233369

More details:

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

Benzamide, N-(4-bromo-2,6-dimethylphenyl)-2-methoxy- [ACD/Index Name]
N-(4-Brom-2,6-dimethylphenyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2,6-dimethylphenyl)-2-methoxybenzamide [ACD/IUPAC Name]
N-(4-Bromo-2,6-diméthylphényl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
428443-68-9 [RN]
AC1LST7V
AGN-PC-0K6161
AKOS000474919
CHEMBL1419851
HMS2598P05
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01410876 [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: 366.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.5±27.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 795.39
    ACD/KOC (pH 5.5): 4147.99
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 795.39
    ACD/KOC (pH 7.4): 4147.97
    Polar Surface Area: 38 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 241.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.06  (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):  5.985
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9295
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0626  (months      )
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9495
 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  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0805 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.118 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    :  1168
      Log Koc:  3.067 

 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 = 2.104 (BCF = 127)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.049E+007  hours   (1.271E+006 days)
    Half-Life from Model Lake : 3.327E+008  hours   (1.386E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000712        10.2         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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