ChemSpider 2D Image | 5-Isopropyl-2,3-dimethylpyrazine | C9H14N2

5-Isopropyl-2,3-dimethylpyrazine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID460258

More details:

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

2,3-Dime​thyl-5-(1​-methylet​hyl)pyrazine
2,3-Dimethyl-5-(propan-2-yl)pyrazine
40790-21-4 [RN]
5-Isopropyl-2,3-dimethylpyrazin [German] [ACD/IUPAC Name]
5-Isopropyl-2,3-dimethylpyrazine [ACD/IUPAC Name]
5-Isopropyl-2,3-diméthylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2,3-dimethyl-5-(1-methylethyl)- [ACD/Index Name]
T6N DNJ B1 C1 EY1&1 [WLN]
(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid
[40790-21-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 206.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.5±3.0 kJ/mol
    Flash Point: 77.0±17.6 °C
    Index of Refraction: 1.496
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.54
    ACD/KOC (pH 5.5): 224.58
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.55
    ACD/KOC (pH 7.4): 224.88
    Polar Surface Area: 26 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 158.5±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.117  (Modified Grain method)
    Subcooled liquid VP: 0.141 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):  564.9
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3820.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-006  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.094E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -3.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.3153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2434
 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):  18.8 Pa (0.141 mm Hg)
  Log Koa (Koawin est  ): 6.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-007 
       Octanol/air (Koa) model:  2.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-006 
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  2.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2928 E-12 cm3/molecule-sec
      Half-Life =     2.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.2
      Log Koc:  2.375 

 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 = 1.218 (BCF = 16.52)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.1  hours   (4.379 days)
    Half-Life from Model Lake :       1249  hours   (52.06 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            59.8         1000       
   Water     22.9            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.185           8.1e+003     0          
     Persistence Time: 935 hr

    Click to predict properties on the Chemicalize site


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