ChemSpider 2D Image | 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-6-methylpyrimidin-4-ol | C16H17N5O2

2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-6-methylpyrimidin-4-ol

  • Molecular FormulaC16H17N5O2
  • Average mass311.339 Da
  • Monoisotopic mass311.138214 Da
  • ChemSpider ID627004

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

2-[(6-Ethoxy-4-methyl-2-chinazolinyl)amino]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(6-Éthoxy-4-méthyl-2-quinazolinyl)amino]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-6-methylpyrimidin-4(1H)-one
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-6-methylpyrimidin-4-ol
4(1H)-Pyrimidinone, 2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]-6-methyl- [ACD/Index Name]
4(1H)-pyrimidinone, 2-[[(2E)-6-ethoxy-4-methyl-2(3H)-quinazolinylidene]amino]-6-methyl-
4-Pyrimidinol, 2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]-6-methyl-
2-(6-Ethoxy-4-methyl-3H-quinazolin-2-ylideneamino)-6-methyl-1H-pyrimidin-4-one
2-(6-Ethoxy-4-methyl-quinazolin-2-ylamino)-6-methyl-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00916238 [DBID]
ZINC00117829 [DBID]
ZINC05012646 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 563.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±27.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 85.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.41
    ACD/KOC (pH 5.5): 282.57
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 12.73
    ACD/KOC (pH 7.4): 185.35
    Polar Surface Area: 89 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 229.4±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  923.2
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.769E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -13.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5522
   Biowin2 (Non-Linear Model)     :   0.3789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2432  (months      )
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0540
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1285
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (Koawin est  ): 14.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  122 
   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 = 153.8535 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.282E+004
      Log Koc:  4.516 

 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 = 0.253 (BCF = 1.792)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+012  hours   (5.023E+010 days)
    Half-Life from Model Lake : 1.315E+013  hours   (5.479E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.74e-005       1.56         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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