ChemSpider 2D Image | 2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-isopropylacetamide | C15H21N3O2

2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-isopropylacetamide

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID2192277

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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-isopropylacetamid [German] [ACD/IUPAC Name]
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-isopropylacetamide [ACD/IUPAC Name]
2-(6,7-Diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)-N-isopropylacétamide [French] [ACD/IUPAC Name]
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-isopropylacetamide
2-Quinoxalineacetamide, 1,2,3,4-tetrahydro-6,7-dimethyl-N-(1-methylethyl)-3-oxo- [ACD/Index Name]
1008947-09-8 [RN]
2-(6,7-dimethyl-3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(methylethyl)acetamide
2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(propan-2-yl)acetamide
2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-N-isopropyl-acetamide
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-propan-2-ylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03545575 [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: 541.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 209.7±30.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.41
    ACD/KOC (pH 5.5): 159.27
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 161.11
    Polar Surface Area: 70 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 250.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-011  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  1047
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2414.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -11.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9123
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7714
 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):  1.3E-006 Pa (9.76E-009 mm Hg)
  Log Koa (Koawin est  ): 13.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  3.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9788 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.8
      Log Koc:  2.954 

 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 = 0.392 (BCF = 2.468)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+010  hours   (8.469E+008 days)
    Half-Life from Model Lake : 2.217E+011  hours   (9.239E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6e-005          1.82         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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