ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-cyclopentylimidazo[1,2-a]pyrazin-3-amine | C17H17ClN4

2-(4-Chlorophenyl)-N-cyclopentylimidazo[1,2-a]pyrazin-3-amine

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID3415263

More details:






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

2-(4-Chlorophenyl)-N-cyclopentylimidazo[1,2-a]pyrazin-3-amine [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-cyclopentylimidazo[1,2-a]pyrazin-3-amine [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-cyclopentylimidazo[1,2-a]pyrazin-3-amin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrazin-3-amine, 2-(4-chlorophenyl)-N-cyclopentyl- [ACD/Index Name]

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

ChemDiv3_007959 [DBID]
EU-0056093 [DBID]
MLS000519887 [DBID]
SMR000130302 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 437.71
ACD/KOC (pH 5.5): 2642.97
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 474.43
ACD/KOC (pH 7.4): 2864.68
Polar Surface Area: 42 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 226.4±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  1.34
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1825
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1664  (months      )
   Biowin4 (Primary Survey Model) :   3.1227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9526
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5407 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4160
      Log Koc:  3.619 

 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 = 2.805 (BCF = 637.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+009  hours   (7.636E+007 days)
    Half-Life from Model Lake : 1.999E+010  hours   (8.331E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       7.72e-005       1.19         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.4             1.3e+004     0          
     Persistence Time: 3.12e+003 hr




                    

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