ChemSpider 2D Image | 2-Methyl-N-(o-tolyl)benzamide | C15H15NO

2-Methyl-N-(o-tolyl)benzamide

  • Molecular FormulaC15H15NO
  • Average mass225.286 Da
  • Monoisotopic mass225.115356 Da
  • ChemSpider ID2283341

More details:

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

22978-49-0 [RN]
2-Methyl-N-(2-methylphenyl)benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-methylphenyl)benzamide [ACD/IUPAC Name]
2-Méthyl-N-(2-méthylphényl)benzamide [French] [ACD/IUPAC Name]
2-Methyl-N-(o-tolyl)benzamide
Benzamide, 2-methyl-N-(2-methylphenyl)- [ACD/Index Name]
2,2//'-Dimethylbenzanilide
2,2`-dimethylbenzanilide
2,2'-dimethylbenzanilide
2,2-dimethylbenzanilide
More...

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

EU-0066873 [DBID]
ZINC00226128 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 289.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 172.1±9.2 °C
    Index of Refraction: 1.619
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 160.92
    ACD/KOC (pH 5.5): 1321.60
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 160.92
    ACD/KOC (pH 7.4): 1321.60
    Polar Surface Area: 29 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 200.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 7.56E-006 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):  56.14
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3172
   Biowin6 (MITI Non-Linear Model):   0.1799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2388
 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):  0.00101 Pa (7.56E-006 mm Hg)
  Log Koa (Koawin est  ): 10.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.00684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0971 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1331 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  992.5
      Log Koc:  2.997 

 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 = 1.788 (BCF = 61.37)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.898E+005  hours   (2.457E+004 days)
    Half-Life from Model Lake : 6.434E+006  hours   (2.681E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0123          12.8         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.473           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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