ChemSpider 2D Image | 3-Methyl-3,4-dihydro-1H-quinoxalin-2-one | C9H10N2O

3-Methyl-3,4-dihydro-1H-quinoxalin-2-one

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID2044328

More details:

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

2(1H)-Quinoxalinone, 3,4-dihydro-3-methyl- [ACD/Index Name]
34070-68-3 [RN]
3-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
3-Methyl-3,4-dihydro-1H-quinoxalin-2-one
3-Methyl-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3-Methyl-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
3-Méthyl-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3-Methyl-3,4-dihydroquinoxalin-2(1H)-one
MFCD00231317 [MDL number]
(3S)-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 360.4±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 170.3±25.0 °C
    Index of Refraction: 1.539
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.24
    ACD/KOC (pH 5.5): 128.81
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.29
    ACD/KOC (pH 7.4): 129.83
    Polar Surface Area: 41 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 144.8±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-006  (Modified Grain method)
    Subcooled liquid VP: 8.13E-005 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):  1.045e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4981.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -8.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6467
   Biowin2 (Non-Linear Model)     :   0.8161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.1065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4315
 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):  0.0108 Pa (8.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0099 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.0904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3771 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.4
      Log Koc:  1.980 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+007  hours   (7.38E+005 days)
    Half-Life from Model Lake : 1.932E+008  hours   (8.05E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000555        7.06         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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