ChemSpider 2D Image | 3-Methyl-N-(4-pyridinylmethyl)imidazo[1,2-a]pyrazin-8-amine | C13H13N5

3-Methyl-N-(4-pyridinylmethyl)imidazo[1,2-a]pyrazin-8-amine

  • Molecular FormulaC13H13N5
  • Average mass239.276 Da
  • Monoisotopic mass239.117096 Da
  • ChemSpider ID8167415

More details:

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

3-Methyl-N-(4-pyridinylmethyl)imidazo[1,2-a]pyrazin-8-amin [German] [ACD/IUPAC Name]
3-Methyl-N-(4-pyridinylmethyl)imidazo[1,2-a]pyrazin-8-amine [ACD/IUPAC Name]
3-Méthyl-N-(4-pyridinylméthyl)imidazo[1,2-a]pyrazin-8-amine [French] [ACD/IUPAC Name]
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Imidazo[1,2-a]pyrazin-8-amine, 3-methyl-N-(4-pyridinylmethyl)- [ACD/Index Name]
SCE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 37.20
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 94.37
Polar Surface Area: 55 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 185.1±7.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  1491
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9680.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3000
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2464  (months      )
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1476
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1522
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 16.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  7.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7416 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1868
      Log Koc:  3.271 

 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 = 1.608 (BCF = 40.53)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+012  hours   (4.461E+010 days)
    Half-Life from Model Lake : 1.168E+013  hours   (4.866E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.87e-009       1.22         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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