ChemSpider 2D Image | 4,6-Dimethyl-N-(4-methyl-6-phenyl-2-pyrimidinyl)-2-quinazolinamine | C21H19N5

4,6-Dimethyl-N-(4-methyl-6-phenyl-2-pyrimidinyl)-2-quinazolinamine

  • Molecular FormulaC21H19N5
  • Average mass341.409 Da
  • Monoisotopic mass341.164032 Da
  • ChemSpider ID765452

More details:

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

2-Quinazolinamine, 4,6-dimethyl-N-(4-methyl-6-phenyl-2-pyrimidinyl)- [ACD/Index Name]
4,6-Dimethyl-N-(4-methyl-6-phenyl-2-pyrimidinyl)-2-chinazolinamin [German] [ACD/IUPAC Name]
4,6-Dimethyl-N-(4-methyl-6-phenyl-2-pyrimidinyl)-2-quinazolinamine [ACD/IUPAC Name]
4,6-Diméthyl-N-(4-méthyl-6-phényl-2-pyrimidinyl)-2-quinazolinamine [French] [ACD/IUPAC Name]
4,6-dimethyl-N-(4-methyl-6-phenylpyrimidin-2-yl)quinazolin-2-amine
351225-61-1 [RN]
AC1LGTH2
AGN-PC-0JXFF5
MolPort-002-552-099
Oprea1_746527
More...

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

ZINC00445184 [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: 596.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.8±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2455.11
    ACD/KOC (pH 5.5): 9017.38
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2726.79
    ACD/KOC (pH 7.4): 10015.22
    Polar Surface Area: 64 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 276.6±3.0 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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-011  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  0.1456
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.373E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.4462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1072  (months      )
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2629
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1977
 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):  1.28E-006 Pa (9.58E-009 mm Hg)
  Log Koa (Koawin est  ): 14.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.2223 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.033E+004
      Log Koc:  4.606 

 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 = 3.520 (BCF = 3313)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.835E+007  hours   (4.098E+006 days)
    Half-Life from Model Lake : 1.073E+009  hours   (4.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00402         1.68         1000       
   Water     4.35            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  35.8            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement