ChemSpider 2D Image | 2,3,6-TRIMETHYLQUINOXALINE | C11H12N2

2,3,6-TRIMETHYLQUINOXALINE

  • Molecular FormulaC11H12N2
  • Average mass172.226 Da
  • Monoisotopic mass172.100052 Da
  • ChemSpider ID78665

More details:

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

17635-21-1 [RN]
2,3,6-Trimethylchinoxalin [German] [ACD/IUPAC Name]
2,3,6-TRIMETHYLQUINOXALINE [ACD/IUPAC Name]
2,3,6-Triméthylquinoxaline [French] [ACD/IUPAC Name]
241-618-2 [EINECS]
Quinoxaline, 2,3,6-trimethyl- [ACD/Index Name]
"2,3,6-TRIMETHYLQUINOXALINE"
2,3,6-Trimethyl quinoxaline
6-methyl-2,3-dimethylquinoxaline
AC1L3D5U
More...

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

ZINC02563263 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B21432
      36/37/38 Alfa Aesar B21432
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21432
      H315-H319-H335 Alfa Aesar B21432
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21432
      Warning Alfa Aesar B21432
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21432

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 113.6±17.2 °C
Index of Refraction: 1.606
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.96
ACD/KOC (pH 5.5): 966.56
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.00
ACD/KOC (pH 7.4): 966.91
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 158.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000538  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  264.8
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-007  atm-m3/mole
   Group Method:   1.31E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.604E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.9084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.2379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5655
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 7.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  9.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.000721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8579 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  863.7
      Log Koc:  2.936 

 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 = 1.424 (BCF = 26.53)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2008  hours   (83.65 days)
    Half-Life from Model Lake : 2.201E+004  hours   (917.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.12  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.633           21.6         1000       
   Water     19.5            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement