ChemSpider 2D Image | 2,5-Diethyl-3,6-dimethylpyrazine | C10H16N2

2,5-Diethyl-3,6-dimethylpyrazine

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID10307217

More details:

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

18903-30-5 [RN]
2,5-Diethyl-3,6-dimethylpyrazin [German] [ACD/IUPAC Name]
2,5-Diethyl-3,6-dimethylpyrazine [ACD/IUPAC Name]
2,5-Diéthyl-3,6-diméthylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2,5-diethyl-3,6-dimethyl- [ACD/Index Name]
[18903-30-5] [RN]
4-(Boc-amino)-1-(3-pyridyl)piperidine
MFCD18449287 [MDL number]

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 82.5±17.6 °C
Index of Refraction: 1.500
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.04
ACD/KOC (pH 5.5): 555.64
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.25
ACD/KOC (pH 7.4): 558.06
Polar Surface Area: 26 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 174.1±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0161  (Modified Grain method)
    Subcooled liquid VP: 0.0318 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):  144
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  743.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-006  atm-m3/mole
   Group Method:   5.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.416E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -3.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8880
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1958
   Biowin6 (MITI Non-Linear Model):   0.1404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3102
 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):  4.24 Pa (0.0318 mm Hg)
  Log Koa (Koawin est  ): 6.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-007 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.66E-005 
       Octanol/air (Koa) model:  8.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7028 E-12 cm3/molecule-sec
      Half-Life =     2.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  480.1
      Log Koc:  2.681 

 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 = 1.696 (BCF = 49.65)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      99.65  hours   (4.152 days)
    Half-Life from Model Lake :       1195  hours   (49.77 days)

 Removal In Wastewater Treatment:
    Total removal:               7.13  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.59  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            54.6         1000       
   Water     18.6            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.543           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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