ChemSpider 2D Image | 3-Methyl-2-[(E)-(methylimino)methyl]-1,4(1H)-quinoxalinediolate 1-oxide | C11H11N3O3

3-Methyl-2-[(E)-(methylimino)methyl]-1,4(1H)-quinoxalinediolate 1-oxide

  • Molecular FormulaC11H11N3O3
  • Average mass233.224 Da
  • Monoisotopic mass233.081131 Da
  • ChemSpider ID140822

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

1-Oxyde de 3-méthyl-2-[(E)-(méthylimino)méthyl]-1,4(1H)-quinoxalinediolate [French] [ACD/IUPAC Name]
3-Methyl-2-[(E)-(methylimino)methyl]-1,4(1H)-chinoxalindiolat-1-oxid [German] [ACD/IUPAC Name]
3-Methyl-2-[(E)-(methylimino)methyl]-1,4(1H)-quinoxalinediolate 1-oxide [ACD/IUPAC Name]
Methanaminato(2-), N-[(1E)-(1,4-dihydro-1,4-dihydroxy-3-methyl-1-oxido-2-quinoxalinyl)methylene]-, ion(2-) [ACD/Index Name]
32160-34-2 [RN]
5-24-03-00461 [Beilstein]
Methanamine, N-((3-methyl-2-quinoxalinyl)methylene)-, trioxide
N-((3-Methyl-2-quinoxalinyl)methylene)methanamine trioxide
α-(1,4-Dioxido-3-methylquinoxalin-2-yl)-N-methylnitrone
α-(3-Methyl-2-quinoxalinyl)-N-methylnitrone 1,4-dioxide

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

BRN 0888258 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 79 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-018  (Modified Grain method)
    Subcooled liquid VP: 7.62E-016 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):  1e+006
       log Kow used: -2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4068.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.321E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.88  (KowWin est)
  Log Kaw used:  -21.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.4143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3083
 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):  1.02E-013 Pa (7.62E-016 mm Hg)
  Log Koa (Koawin est  ): 19.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+007 
       Octanol/air (Koa) model:  3.18E+006 
   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 =  44.4666 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7085
      Log Koc:  3.850 

 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: -2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.614E+020  hours   (1.506E+019 days)
    Half-Life from Model Lake : 3.943E+021  hours   (1.643E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.83e-008       2.26         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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