ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyrazin-3-amine | C17H13ClN4O

N-(4-Chlorophenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyrazin-3-amine

  • Molecular FormulaC17H13ClN4O
  • Average mass324.764 Da
  • Monoisotopic mass324.077789 Da
  • ChemSpider ID4466671

More details:

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

Imidazo[1,2-a]pyrazin-3-amine, N-(4-chlorophenyl)-2-(5-methyl-2-furanyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyrazin-3-amine [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(5-méthyl-2-furyl)imidazo[1,2-a]pyrazin-3-amine [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-(5-methyl-2-furyl)imidazo[1,2-a]pyrazin-3-amin [German] [ACD/IUPAC Name]
(4-chlorophenyl)[2-(5-methyl(2-furyl))(4-hydroimidazo[1,2-a]pyrazin-3-yl)]amine
(4-Chloro-phenyl)-[2-(5-methyl-furan-2-yl)-imidazo[1,2-a]pyrazin-3-yl]-amine
N-(4-chlorophenyl)-2-(5-methylfuran-2-yl)imidazo[1,2-a]pyrazin-3-amine

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

A4107/0175155 [DBID]
ZINC04632383 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.41
ACD/KOC (pH 5.5): 2923.63
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.15
ACD/KOC (pH 7.4): 2945.97
Polar Surface Area: 55 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 232.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  2.722
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.669E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2314
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0651  (months      )
   Biowin4 (Primary Survey Model) :   3.0369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2902
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0746
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.1749 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.395 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7473
      Log Koc:  3.874 

 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 = 2.463 (BCF = 290.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.255E+009  hours   (3.856E+008 days)
    Half-Life from Model Lake :  1.01E+011  hours   (4.207E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       3.66e-005       0.78         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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