ChemSpider 2D Image | 5-Bromo-2-methoxy-3-methyl-N-(4-methyl-2-nitrophenyl)benzamide | C16H15BrN2O4

5-Bromo-2-methoxy-3-methyl-N-(4-methyl-2-nitrophenyl)benzamide

  • Molecular FormulaC16H15BrN2O4
  • Average mass379.205 Da
  • Monoisotopic mass378.021515 Da
  • ChemSpider ID2232016

More details:

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

5-Brom-2-methoxy-3-methyl-N-(4-methyl-2-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
5-Bromo-2-methoxy-3-methyl-N-(4-methyl-2-nitrophenyl)benzamide [ACD/IUPAC Name]
5-Bromo-2-méthoxy-3-méthyl-N-(4-méthyl-2-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-2-methoxy-3-methyl-N-(4-methyl-2-nitrophenyl)- [ACD/Index Name]
5-Bromo-2-methoxy-3-methyl-N-(4-methyl-2-nitro-phenyl)-benzamide

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

MLS000581585 [DBID]
SMR000200215 [DBID]
ZINC05064094 [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: 458.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1422.81
ACD/KOC (pH 5.5): 6289.56
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1422.75
ACD/KOC (pH 7.4): 6289.33
Polar Surface Area: 84 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 252.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.1507
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6030
   Biowin2 (Non-Linear Model)     :   0.3849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7935  (months      )
   Biowin4 (Primary Survey Model) :   3.1842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0095
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0681
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1722 E-12 cm3/molecule-sec
      Half-Life =     2.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1347
      Log Koc:  3.129 

 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 = 2.948 (BCF = 887.4)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.763E+008  hours   (1.568E+007 days)
    Half-Life from Model Lake : 4.105E+009  hours   (1.71E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00117         61.5         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement