ChemSpider 2D Image | pyrazine, triethyl- | C10H16N2

pyrazine, triethyl-

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID148655

More details:

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

2,3,5-Triethylpyrazin [German] [ACD/IUPAC Name]
2,3,5-Triethylpyrazine [ACD/IUPAC Name]
2,3,5-Triéthylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2,3,5-triethyl- [ACD/Index Name]
pyrazine, triethyl-
38028-82-9 [RN]
4600-71-9 [RN]
triethylpyrazine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 216.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 80.9±17.6 °C
Index of Refraction: 1.498
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.76
ACD/KOC (pH 5.5): 413.50
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.81
ACD/KOC (pH 7.4): 414.12
Polar Surface Area: 26 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 174.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Modified Grain method)
    Subcooled liquid VP: 0.0317 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):  160.9
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-006  atm-m3/mole
   Group Method:   6.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8334
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1366
 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):  4.23 Pa (0.0317 mm Hg)
  Log Koa (Koawin est  ): 6.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-007 
       Octanol/air (Koa) model:  7.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  6.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0340 E-12 cm3/molecule-sec
      Half-Life =     2.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  561.1
      Log Koc:  2.749 

 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 = 1.653 (BCF = 44.94)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.05  hours   (3.46 days)
    Half-Life from Model Lake :       1013  hours   (42.23 days)

 Removal In Wastewater Treatment:
    Total removal:               6.70  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.09  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            51           1000       
   Water     18.7            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.488           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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