ChemSpider 2D Image | 3321 | C8H10N2

3321

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID33794

More details:






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

252-002-8 [EINECS]
3321
34413-35-9 [RN]
5,6,7,8-Tetrahydrochinoxalin [German] [ACD/IUPAC Name]
5,6,7,8-Tetrahydroquinoxaline [ACD/IUPAC Name]
5,6,7,8-Tétrahydroquinoxaline [French] [ACD/IUPAC Name]
5.6.7.8-Tetrahydroquinoxaline
Cyclohexapyrazine
MFCD00038078 [MDL number]
Quinoxaline, 5,6,7,8-tetrahydro- [ACD/Index Name]
More...

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

M153CJ9RA0 [DBID]
272701_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 3321 [DBID]
UNII:M153CJ9RA0 [DBID]
UNII-M153CJ9RA0 [DBID]
W332100_ALDRICH [DBID]
ZINC00156991 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30742]
      Colorless liquid Novochemy [NC-30742]
      low melting wax-like colourless to light yellow solid Food and Agriculture Organization of the United Nations 5,6,7,8-Tetrahydroquinoxaline
    • Safety:

      20/21/36/37/39 Novochemy [NC-30742]
      23-26-37 Alfa Aesar L11204
      36/37/38 Novochemy [NC-30742]
      36/38 Alfa Aesar L11204
      GHS02; GHS07; GHS09 Novochemy [NC-30742]
      GHS07 Biosynth Q-100417
      H315; H319; H335 Biosynth Q-100417
      H315-H319 Alfa Aesar L11204
      H332; H403 Novochemy [NC-30742]
      IRRITANT Alfa Aesar L11204
      IRRITANT Matrix Scientific 074196
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30742]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100417
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L11204
      R52/53 Novochemy [NC-30742]
      Warning Alfa Aesar L11204
      Warning Biosynth Q-100417
      Warning Novochemy [NC-30742]
      WARNING: Irritates skin and eyes Alfa Aesar L11204
      Xi Abblis Chemicals AB1006112
  • Gas Chromatography
    • Retention Index (Kovats):

      1154 (estimated with error: 83) NIST Spectra mainlib_237300, replib_109562
    • Retention Index (Normal Alkane):

      1175.8 (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: 34413359; 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
      1223 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)=> 20C/min => 80C => 25C/min => 250C (3 min); CAS no: 34413359; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J., The effect of wine matrix ingredients on 3-alkyl-2-methoxypyrazines measurements by headspace solid-phase microextraction (HS-SPME), Master's Thesis, Virginia Tech., Blacksburg, Va., 2003, 30.) NIST Spectra nist ri
      1226 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)=> 20C/min => 80C => 25C/min => 250C (3 min); CAS no: 34413359; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J., The effect of wine matrix ingredients on 3-alkyl-2-methoxypyrazines measurements by headspace solid-phase microextraction (HS-SPME), Master's Thesis, Virginia Tech., Blacksburg, Va., 2003, 30.) NIST Spectra nist ri
      1717 (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: 34413359; 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
      1743.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 34413359; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) 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: 241.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.552
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.50
ACD/KOC (pH 5.5): 174.34
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.51
ACD/KOC (pH 7.4): 174.43
Polar Surface Area: 26 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 122.7±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0931  (Modified Grain method)
    Subcooled liquid VP: 0.122 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):  2091
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-006  atm-m3/mole
   Group Method:   3.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2574
   Biowin6 (MITI Non-Linear Model):   0.2924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1616
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 5.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8200 E-12 cm3/molecule-sec
      Half-Life =     1.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.2
      Log Koc:  2.299 

 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 = 0.767 (BCF = 5.842)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      246.9  hours   (10.29 days)
    Half-Life from Model Lake :       2791  hours   (116.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            44.1         1000       
   Water     32.1            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 427 hr




                    

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