ChemSpider 2D Image | 3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine | C7H11N3

3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

  • Molecular FormulaC7H11N3
  • Average mass137.182 Da
  • Monoisotopic mass137.095291 Da
  • ChemSpider ID19665716

More details:






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

3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin [German] [ACD/IUPAC Name]
3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine [ACD/IUPAC Name]
3-Méthyl-5,6,7,8-tétrahydroimidazo[1,5-a]pyrazine [French] [ACD/IUPAC Name]
Imidazo[1,5-a]pyrazine, 5,6,7,8-tetrahydro-3-methyl- [ACD/Index Name]
??3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
[734531-00-1]
3-METHYL-5,6,7,8-TETRAHYDROIMIDAZO-[1,5-A]-PYRAZINE
3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine(wx140953)
3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
5,6,7,8-Tetrahydro-3-methylimidazo[1,5-a]pyrazine
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29011]
    • Safety:

      20/21/22 Novochemy [NC-29011]
      20/21/36/37/39 Novochemy [NC-29011]
      GHS07; GHS09 Novochemy [NC-29011]
      H332; H403 Novochemy [NC-29011]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29011]
      R52/53 Novochemy [NC-29011]
      Warning Novochemy [NC-29011]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 328.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.5±24.6 °C
Index of Refraction: 1.659
Molar Refractivity: 39.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 107.4±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00039  (Modified Grain method)
    Subcooled liquid VP: 0.00181 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):  5.608e+005
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0093e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -6.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8907
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3707
   Biowin6 (MITI Non-Linear Model):   0.2802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2988
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.3136 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.8
      Log Koc:  2.003 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.055E+004  hours   (2940 days)
    Half-Life from Model Lake : 7.698E+005  hours   (3.207E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.101           1.33         1000       
   Water     42.9            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 427 hr




                    

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