ChemSpider 2D Image | 2-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)-3-imidazo[1,2-a]pyrimidinamine | C21H21N5

2-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)-3-imidazo[1,2-a]pyrimidinamine

  • Molecular FormulaC21H21N5
  • Average mass343.425 Da
  • Monoisotopic mass343.179688 Da
  • ChemSpider ID5666347

More details:

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

2-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)-3-imidazo[1,2-a]pyrimidinamine
2-[4-(Dimethylamino)phenyl]-N-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-amin [German] [ACD/IUPAC Name]
2-[4-(Dimethylamino)phenyl]-N-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine [ACD/IUPAC Name]
2-[4-(Diméthylamino)phényl]-N-(4-méthylphényl)imidazo[1,2-a]pyrimidin-3-amine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrimidin-3-amine, 2-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)- [ACD/Index Name]
[2-(4-Dimethylamino-phenyl)-imidazo[1,2-a]pyrimidin-3-yl]-p-tolyl-amine
879610-13-6 [RN]

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

ZINC04735165 [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: 1.650
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 222.23
    ACD/KOC (pH 5.5): 1221.83
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.30
    ACD/KOC (pH 7.4): 3542.43
    Polar Surface Area: 45 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 289.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-009 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):  1.527
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.847E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1997
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9756  (months      )
   Biowin4 (Primary Survey Model) :   2.8873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4194
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0972
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  4.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.6656 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.125 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.372E+004
      Log Koc:  4.375 

 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 = 2.589 (BCF = 388.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.411E+011  hours   (1.838E+010 days)
    Half-Life from Model Lake : 4.812E+012  hours   (2.005E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       6.86e-006       0.637        1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement