ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-2-[4-(4-morpholinyl)phenyl]imidazo[1,2-a]pyrazin-3-amine | C24H25N5O

N-(2,6-Dimethylphenyl)-2-[4-(4-morpholinyl)phenyl]imidazo[1,2-a]pyrazin-3-amine

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID5630776

More details:






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

Imidazo[1,2-a]pyrazin-3-amine, N-(2,6-dimethylphenyl)-2-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-2-[4-(4-morpholinyl)phenyl]imidazo[1,2-a]pyrazin-3-amin [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2-[4-(4-morpholinyl)phenyl]imidazo[1,2-a]pyrazin-3-amine [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2-[4-(4-morpholinyl)phényl]imidazo[1,2-a]pyrazin-3-amine [French] [ACD/IUPAC Name]
(2,6-Dimethyl-phenyl)-[2-(4-morpholin-4-yl-phenyl)-imidazo[1,2-a]pyrazin-3-yl]-amine
879593-23-4 [RN]
N-(2,6-dimethylphenyl)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-3-amine
N-(2,6-dimethylphenyl)-2-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine

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

ZINC04597412 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 195.04
ACD/KOC (pH 5.5): 1358.81
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.41
ACD/KOC (pH 7.4): 1988.35
Polar Surface Area: 55 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 316.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.1E-011 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):  1.353
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.255E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -15.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1197
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7682  (months      )
   Biowin4 (Primary Survey Model) :   2.7282  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4734
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9517
 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):  8.13E-009 Pa (6.1E-011 mm Hg)
  Log Koa (Koawin est  ): 19.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  2.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 475.0910 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.210 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+004
      Log Koc:  4.222 

 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 = 2.328 (BCF = 212.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.292E+013  hours   (2.621E+012 days)
    Half-Life from Model Lake : 6.864E+014  hours   (2.86E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.27e-006       0.54         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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