ChemSpider 2D Image | VD3450000 | C9H8N2

VD3450000

  • Molecular FormulaC9H8N2
  • Average mass144.173 Da
  • Monoisotopic mass144.068741 Da
  • ChemSpider ID22148

More details:






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

230-664-9 [EINECS]
265-246-5 [EINECS]
2-Methylchinoxalin [German] [ACD/IUPAC Name]
2-Methylquinoxaline [ACD/IUPAC Name]
2-Méthylquinoxaline [French] [ACD/IUPAC Name]
7251-61-8 [RN]
MFCD00006727 [MDL number]
Quinoxaline, 2-methyl- [ACD/Index Name]
T66 BN ENJ C1 [WLN]
VD3450000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03VU31MV6J [DBID]
66220_FLUKA [DBID]
AI3-50958 [DBID]
BRN 0113307 [DBID]
CCRIS 2948 [DBID]
M80202_ALDRICH [DBID]
NCIOpen2_000305 [DBID]
NSC 65587 [DBID]
NSC65587 [DBID]
UNII:03VU31MV6J [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A15895
      36/37/38 Alfa Aesar A15895
      GHS07 Biosynth W-104484
      H315; H319; H335 Biosynth W-104484
      H315-H319-H335 Alfa Aesar A15895
      IRRITANT Matrix Scientific 057602
      P261; P305+P351+P338 Biosynth W-104484
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15895
      Warning Alfa Aesar A15895
      Warning Biosynth W-104484
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15895
    • Chemical Class:

      A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-2 with a methyl group. ChEBI CHEBI:132812
  • Gas Chromatography
    • Retention Index (Kovats):

      1332 (estimated with error: 83) NIST Spectra mainlib_108800, replib_228767
    • Retention Index (Normal Alkane):

      1296.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 7251618; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      1941 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 160 C; Start time: 8 min; CAS no: 7251618; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Wong, J.M.; Bernhard, R.A., Effect of nitrogen source on pyrazine formation, J. Agric. Food Chem., 36(1), 1988, 123-129.) NIST Spectra nist ri
    • Retention Index (Linear):

      1272 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(10min)=>2C/min=>280C; Heat rate: 2 K/min; Start T: 35 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 7251618; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Specht, K.; Baltes, W., Identification of volatile flavor compounds with high aroma values from shallow-fried beef, J. Agric. Food Chem., 42, 1994, 2246-2253.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 243.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.633
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.47
ACD/KOC (pH 5.5): 258.48
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.47
ACD/KOC (pH 7.4): 258.49
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 126.3±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) =  1.66
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00087  (Modified Grain method)
    MP  (exp database):  180.5 deg C
    BP  (exp database):  244 deg C
    Subcooled liquid VP: 0.0362 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):  3391
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5166.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-007  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.867E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -4.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.8232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8057  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.3255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  4.83 Pa (0.0362 mm Hg)
  Log Koa (Koawin est  ): 6.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-007 
       Octanol/air (Koa) model:  7.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  6.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3572 E-12 cm3/molecule-sec
      Half-Life =     1.997 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.6
      Log Koc:  2.509 

 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 = 0.540 (BCF = 3.465)
       log Kow used: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  3.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2240  hours   (93.34 days)
    Half-Life from Model Lake : 2.454E+004  hours   (1022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.27            47.9         1000       
   Water     33.3            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 465 hr




                    

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