ChemSpider 2D Image | Nutty oxaline | C9H8N2

Nutty oxaline

  • Molecular FormulaC9H8N2
  • Average mass144.173 Da
  • Monoisotopic mass144.068741 Da
  • ChemSpider ID55574

More details:






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

13708-12-8 [RN]
237-246-5 [EINECS]
5-Methylchinoxalin [German] [ACD/IUPAC Name]
5-Methylquinoxaline [ACD/IUPAC Name]
5-Méthylquinoxaline [French] [ACD/IUPAC Name]
Nutty oxaline
Quinoxaline, 5-methyl- [ACD/Index Name]
T66 BN ENJ G1 [WLN]
5-methyl quinoxaline
5-Methyl-1,4-benzodiazine
More...

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

L0AD7T152G [DBID]
272310_ALDRICH [DBID]
3203 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3203 [DBID]
UNII:L0AD7T152G [DBID]
UNII-L0AD7T152G [DBID]
W320307_ALDRICH [DBID]
ZINC00409219 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a burnt, roasted, nutty, coffee odour Food and Agriculture Organization of the United Nations 5-Methylquinoxaline
    • Safety:

      26-37 Alfa Aesar A19300
      36/38 Alfa Aesar A19300
      H315-H319 Alfa Aesar A19300
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar A19300
      Warning Alfa Aesar A19300
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19300
    • Chemical Class:

      A quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted at C-5 with a methyl group. ChEBI CHEBI:132799
  • Gas Chromatography
    • Retention Index (Kovats):

      1332 (estimated with error: 83) NIST Spectra mainlib_4043
    • Retention Index (Linear):

      1344 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 13708128; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri
      1360 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 13708128; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Defaye, A.B.; Bates, L., The effect of pH on the volatiles formed in an extruded starch-glucose-lysine model system, Food Chem., 58(4), 1997, 323-327.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 108.8±13.1 °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) =  2.04
       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):  0.0051  (Modified Grain method)
    BP  (exp database):  120 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.0119 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):  1456
       log Kow used: 2.04 (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:   6.89E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (exp database)
  Log Kaw used:  -4.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.932
      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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 6.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  2.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000168 

 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): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.3
      Log Koc:  2.518 

 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 = 0.871 (BCF = 7.427)
       log Kow used: 2.04 (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:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.06            47.9         1000       
   Water     27.9            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 501 hr




                    

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