ChemSpider 2D Image | MFCD01831183 | C19H21N3O2

MFCD01831183

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID2379705

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-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(6,7-Diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(2-methylphenyl)acetamide
2-Quinoxalineacetamide, 1,2,3,4-tetrahydro-6,7-dimethyl-N-(2-methylphenyl)-3-oxo- [ACD/Index Name]
MFCD01831183
2-(6,7-DI-ME-3-OXO-1,2,3,4-TETRAHYDRO-2-QUINOXALINYL)N-(2-METHYLPHENYL)ACETAMIDE
2-(6,7-dimethyl-3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(2-methylphenyl)acetamide
2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(o-tolyl)acetamide
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-N-o-tolyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12856017 [DBID]
BAS 01124276 [DBID]
Enamine_004312 [DBID]
EU-0004089 [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: 593.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 216.3±30.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.96
    ACD/KOC (pH 5.5): 1421.77
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.84
    ACD/KOC (pH 7.4): 1436.67
    Polar Surface Area: 70 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 272.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  99.06
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.491E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0166  (months      )
   Biowin4 (Primary Survey Model) :   3.4780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1999
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 14.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  156 
   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 = 142.5471 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 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    :  1.515E+004
      Log Koc:  4.180 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+011  hours   (5.834E+009 days)
    Half-Life from Model Lake : 1.527E+012  hours   (6.364E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000407        1.8          1000       
   Water     17.7            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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