ChemSpider 2D Image | 1-Methyl-5,6,7,8-tetrahydro-2(1H)-quinoxalinone | C9H12N2O

1-Methyl-5,6,7,8-tetrahydro-2(1H)-quinoxalinone

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID10506097

More details:

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

1-Methyl-5,6,7,8-tetrahydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
1-Methyl-5,6,7,8-tetrahydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
1-Méthyl-5,6,7,8-tétrahydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
2(1H)-Quinoxalinone, 5,6,7,8-tetrahydro-1-methyl- [ACD/Index Name]
1-Methyl-5,6,7,8-tetrahydroquinoxalin-2(1H)-one
97988-79-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 283.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 125.3±22.6 °C
Index of Refraction: 1.622
Molar Refractivity: 46.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.47
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.91
ACD/KOC (pH 7.4): 69.41
Polar Surface Area: 33 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 132.3±7.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  3345
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19230 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8795
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.3792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2520
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 6.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  9.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7363 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437.8
      Log Koc:  2.641 

 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 = 0.465 (BCF = 2.914)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4576  hours   (190.7 days)
    Half-Life from Model Lake : 5.003E+004  hours   (2085 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           1.96         1000       
   Water     37.8            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 392 hr

Click to predict properties on the Chemicalize site


Advertisement