ChemSpider 2D Image | 5-Benzyl-2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-4(1H)-pyrimidinone | C22H21N5O

5-Benzyl-2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC22H21N5O
  • Average mass371.435 Da
  • Monoisotopic mass371.174622 Da
  • ChemSpider ID920088

More details:

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

4(1H)-Pyrimidinone, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-[(4,6-dimethyl-2-chinazolinyl)amino]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Benzyl-2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Benzyl-2-[(4,6-diméthyl-2-quinazolinyl)amino]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-5-benzylhydropyrimidin-4-one
496799-35-0 [RN]
5-Benzyl-2-(4,6-dimethyl-quinazolin-2-ylamino)-6-methyl-1H-pyrimidin-4-one
5-benzyl-2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-1H-pyrimidin-4-one
5-benzyl-2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methylpyrimidin-4(1H)-one
5-benzyl-2-{[(2Z)-4,6-dimethylquinazolin-2(3H)-ylidene]amino}-6-methylpyrimidin-4(1H)-one

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

AJ-292/41686508 [DBID]
BAS 05289204 [DBID]
ZINC00792813 [DBID]
ZINC01300108 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.0±34.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 761.67
    ACD/KOC (pH 5.5): 3862.08
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 602.82
    ACD/KOC (pH 7.4): 3056.65
    Polar Surface Area: 79 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 290.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-015  (Modified Grain method)
    Subcooled liquid VP: 4.64E-012 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):  5.008
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.763E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.3447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0408  (months      )
   Biowin4 (Primary Survey Model) :   3.0028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4572
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9319
 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):  6.19E-010 Pa (4.64E-012 mm Hg)
  Log Koa (Koawin est  ): 16.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+003 
       Octanol/air (Koa) model:  1.17E+004 
   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 = 130.6057 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.879E+006
      Log Koc:  6.459 

 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 = 1.971 (BCF = 93.49)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.424E+011  hours   (3.093E+010 days)
    Half-Life from Model Lake : 8.099E+012  hours   (3.374E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00261         1.29         1000       
   Water     9.62            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.768           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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