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Search term: MF = 'C_{19}H_{20}N_{4}O_{4}'
ChemSpider 2D Image | 2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-(2-methyl-5-nitrophenyl)acetamide | C19H20N4O4

2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-(2-methyl-5-nitrophenyl)acetamide

  • Molecular FormulaC19H20N4O4
  • Average mass368.387 Da
  • Monoisotopic mass368.148468 Da
  • ChemSpider ID2185763

More details:

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

2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)-N-(2-methyl-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-(2-methyl-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(6,7-Diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)-N-(2-méthyl-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
2-Quinoxalineacetamide, 1,2,3,4-tetrahydro-6,7-dimethyl-N-(2-methyl-5-nitrophenyl)-3-oxo- [ACD/Index Name]
2-(6,7-dimethyl-3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(2-methyl-5-nitrophenyl)acetamide
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-N-(2-methyl-5-nitro-phenyl)-acetamide
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
474005-58-8 [RN]
MFCD02966186

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.6±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.75
    ACD/KOC (pH 5.5): 1636.40
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.90
    ACD/KOC (pH 7.4): 1652.54
    Polar Surface Area: 116 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 284.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-015  (Modified Grain method)
    Subcooled liquid VP: 6.07E-012 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):  7.539
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -14.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6177
   Biowin2 (Non-Linear Model)     :   0.6168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2485
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3186
 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):  8.09E-010 Pa (6.07E-012 mm Hg)
  Log Koa (Koawin est  ): 17.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+003 
       Octanol/air (Koa) model:  1.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6562 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.747E+004
      Log Koc:  4.242 

 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 = 1.476 (BCF = 29.9)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.784E+013  hours   (1.577E+012 days)
    Half-Life from Model Lake : 4.128E+014  hours   (1.72E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.98e-005       2            1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr

    Click to predict properties on the Chemicalize site


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