ChemSpider 2D Image | 8-(Benzyloxy)-2-methylimidazo[1,2-a]pyrazin-3-amine | C14H14N4O

8-(Benzyloxy)-2-methylimidazo[1,2-a]pyrazin-3-amine

  • Molecular FormulaC14H14N4O
  • Average mass254.287 Da
  • Monoisotopic mass254.116760 Da
  • ChemSpider ID118946

More details:

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

8-(Benzyloxy)-2-methylimidazo[1,2-a]pyrazin-3-amin [German] [ACD/IUPAC Name]
8-(Benzyloxy)-2-methylimidazo[1,2-a]pyrazin-3-amine [ACD/IUPAC Name]
8-(Benzyloxy)-2-méthylimidazo[1,2-a]pyrazin-3-amine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrazin-3-amine, 2-methyl-8-(phenylmethoxy)- [ACD/Index Name]
3-amino-2-methyl-8-phenylmethoxyimidazo(1,2-a)pyrazine
85333-46-6 [RN]
85333-47-7 [RN]
8-Benzyloxy-2-methyl-imidazo[1,2-a]pyrazin-3-ylamine

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: 1.667
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 83.48
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 146.73
Polar Surface Area: 65 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 195.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-009  (Modified Grain method)
    Subcooled liquid VP: 3.77E-007 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):  55.77
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7074
   Biowin2 (Non-Linear Model)     :   0.8924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0927
 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):  5.03E-005 Pa (3.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0597 
       Octanol/air (Koa) model:  42.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6785 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  935.1
      Log Koc:  2.971 

 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 = 1.648 (BCF = 44.42)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.872E+009  hours   (2.447E+008 days)
    Half-Life from Model Lake : 6.406E+010  hours   (2.669E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       4.85e-006       1.22         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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