ChemSpider 2D Image | 4-pyrimidinol, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)- | C20H25N5O

4-pyrimidinol, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-

  • Molecular FormulaC20H25N5O
  • Average mass351.445 Da
  • Monoisotopic mass351.205902 Da
  • ChemSpider ID1088523

More details:

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

2-[(4,6-Dimethyl-2-chinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-quinazolinyl)amino]-6-méthyl-5-(3-méthylbutyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-
4-pyrimidinol, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-
2-(4,6-Dimethyl-quinazolin-2-ylamino)-6-methyl-5-(3-methyl-butyl)-3H-pyrimidin-4-one
2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-5-(3-methylbutyl)-3-hydropyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01121396 [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: 567.2±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.8±30.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 801.68
    ACD/KOC (pH 5.5): 4007.05
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 656.00
    ACD/KOC (pH 7.4): 3278.88
    Polar Surface Area: 79 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 285.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-013  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  4.622
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4558
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1379  (months      )
   Biowin4 (Primary Survey Model) :   3.0952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3342
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8242
 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):  9.27E-009 Pa (6.95E-011 mm Hg)
  Log Koa (Koawin est  ): 15.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  324 
       Octanol/air (Koa) model:  458 
   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 = 130.1093 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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    :  6.943E+005
      Log Koc:  5.842 

 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 = 2.112 (BCF = 129.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+010  hours   (7.804E+008 days)
    Half-Life from Model Lake : 2.043E+011  hours   (8.514E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00536         1.29         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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