ChemSpider 2D Image | 2-[4-(Dimethylamino)phenyl]-N-(2-ethyl-6-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine | C23H25N5

2-[4-(Dimethylamino)phenyl]-N-(2-ethyl-6-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine

  • Molecular FormulaC23H25N5
  • Average mass371.478 Da
  • Monoisotopic mass371.210999 Da
  • ChemSpider ID5665839

More details:

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

2-[4-(Dimethylamino)phenyl]-N-(2-ethyl-6-methylphenyl)imidazo[1,2-a]pyrimidin-3-amin [German] [ACD/IUPAC Name]
2-[4-(Dimethylamino)phenyl]-N-(2-ethyl-6-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine [ACD/IUPAC Name]
2-[4-(Diméthylamino)phényl]-N-(2-éthyl-6-méthylphényl)imidazo[1,2-a]pyrimidin-3-amine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrimidin-3-amine, 2-[4-(dimethylamino)phenyl]-N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
[2-(4-Dimethylamino-phenyl)-imidazo[1,2-a]pyrimidin-3-yl]-(2-ethyl-6-methyl-phenyl)-amine
879589-42-1 [RN]
C325-0413

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

NCGC00107648-01 [DBID]
ZINC04734154 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 114.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 933.98
    ACD/KOC (pH 5.5): 3543.61
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2387.32
    ACD/KOC (pH 7.4): 9057.71
    Polar Surface Area: 45 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 320.9±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.63E-010 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):  0.358
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -12.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2410
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8388  (months      )
   Biowin4 (Primary Survey Model) :   2.7783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5664
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2032
 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):  7.51E-008 Pa (5.63E-010 mm Hg)
  Log Koa (Koawin est  ): 17.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.7669 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.073 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.736E+004
      Log Koc:  4.889 

 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 = 3.004 (BCF = 1008)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+011  hours   (1.306E+010 days)
    Half-Life from Model Lake :  3.42E+012  hours   (1.425E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       3.81e-005       0.636        1000       
   Water     6.84            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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