ChemSpider 2D Image | MFCD01163330 | C18H19N3O2

MFCD01163330

  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID2158999

More details:

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

2-Quinoxalineacetamide, N-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-3-oxo- [ACD/Index Name]
MFCD01163330
N-(2,3-Dimethylphenyl)-2-(3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-(3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétamide [French] [ACD/IUPAC Name]
N-(2,3-dimethylphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
N-(2,3-Dimethyl-phenyl)-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
476409-64-0 [RN]
N-(2,3-dimethylphenyl)-2-(3-oxo(1,2,4-trihydroquinoxalin-2-yl))acetamide
N-(2,3-dimethylphenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide

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

BAS 00781390 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 221.8±30.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.07
    ACD/KOC (pH 5.5): 580.63
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.24
    ACD/KOC (pH 7.4): 582.59
    Polar Surface Area: 70 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 255.9±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 3.49E-010 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):  351.7
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -12.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8962
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.5668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9236
 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):  4.65E-008 Pa (3.49E-010 mm Hg)
  Log Koa (Koawin est  ): 14.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.5 
       Octanol/air (Koa) model:  48.4 
   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 = 117.8276 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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    :  9351
      Log Koc:  3.971 

 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 = 0.642 (BCF = 4.383)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+011  hours   (6.301E+009 days)
    Half-Life from Model Lake :  1.65E+012  hours   (6.874E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000236        2.18         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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