ChemSpider 2D Image | 2-Phenoxypyrazine | C10H8N2O

2-Phenoxypyrazine

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID413629

More details:

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

2-Phenoxypyrazin [German] [ACD/IUPAC Name]
2-Phenoxypyrazine [ACD/IUPAC Name]
2-Phénoxypyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-phenoxy- [ACD/Index Name]
107697-82-5 [RN]
2-Phenoxy pyrazine
MFCD28338625
phenoxy pyrazine
Phenoxypyrazine
Pyrazine der.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS070655 [DBID]
AIDS-070655 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1415 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 107697825; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Masuda, H.; Mihara, S., Use of modified molecular connectivity indices to predict retention indices of monosubstituted alkyl, alkoxy, alkylthio, phenoxy and (phenylthio)pyrazines, J. Chromatogr., 366, 1986, 373-377., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 107697825; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Correlation between molecular structures and retention indices of pyrazines, J. Chromatogr., 402, 1987, 309-317.) NIST Spectra nist ri
      2104 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 107697825; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Correlation between molecular structures and retention indices of pyrazines, J. Chromatogr., 402, 1987, 309-317.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 282.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 97.5±11.4 °C
Index of Refraction: 1.582
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.98
ACD/KOC (pH 5.5): 338.33
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.98
ACD/KOC (pH 7.4): 338.34
Polar Surface Area: 35 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 146.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00143  (Modified Grain method)
    Subcooled liquid VP: 0.00438 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):  1184
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9162.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -4.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.4597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4688
 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):  0.584 Pa (0.00438 mm Hg)
  Log Koa (Koawin est  ): 6.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000186 
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  8.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5008 E-12 cm3/molecule-sec
      Half-Life =     1.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.4
      Log Koc:  2.445 

 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 = 0.837 (BCF = 6.876)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1321  hours   (55.06 days)
    Half-Life from Model Lake : 1.453E+004  hours   (605.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            46.7         1000       
   Water     29.5            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 470 hr

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