ChemSpider 2D Image | N-(3-Methylphenyl)-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide | C17H16N2O3

N-(3-Methylphenyl)-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide

  • Molecular FormulaC17H16N2O3
  • Average mass296.320 Da
  • Monoisotopic mass296.116089 Da
  • ChemSpider ID12266075

More details:

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

2H-1,4-Benzoxazine-3-acetamide, 3,4-dihydro-N-(3-methylphenyl)-2-oxo- [ACD/Index Name]
N-(3-Methylphenyl)-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetamide [ACD/IUPAC Name]
N-(3-Méthylphényl)-2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acétamide [French] [ACD/IUPAC Name]
1032191-24-4 [RN]
2-(2-Oxo-3,4-dihydro-2H-benzo[1,4]oxazin-3-yl)-N-m-tolyl-acetamide
N-(3-methylphenyl)-2-(2-oxo-3,4-dihydro-1,4-benzoxazin-3-yl)acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.6±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.1±27.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.11
    ACD/KOC (pH 5.5): 398.15
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.11
    ACD/KOC (pH 7.4): 398.16
    Polar Surface Area: 67 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 234.7±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-011  (Modified Grain method)
    Subcooled liquid VP: 5.6E-009 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):  2723
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.728E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -11.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8117
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3123
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9075
 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):  7.47E-007 Pa (5.6E-009 mm Hg)
  Log Koa (Koawin est  ): 12.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02 
       Octanol/air (Koa) model:  0.906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5578 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+010  hours   (1.027E+009 days)
    Half-Life from Model Lake : 2.688E+011  hours   (1.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000128        2.97         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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