ChemSpider 2D Image | 2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-5-ethyl-6-methyl-4(1H)-pyrimidinone | C18H21N5O2

2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-5-ethyl-6-methyl-4(1H)-pyrimidinone

  • Molecular FormulaC18H21N5O2
  • Average mass339.392 Da
  • Monoisotopic mass339.169525 Da
  • ChemSpider ID656596

More details:

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

2-[(6-Ethoxy-4-methyl-2-chinazolinyl)amino]-5-ethyl-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-5-ethyl-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(6-Éthoxy-4-méthyl-2-quinazolinyl)amino]-5-éthyl-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]-5-ethyl-6-methyl- [ACD/Index Name]
4(1H)-pyrimidinone, 2-[[(2Z)-6-ethoxy-4-methyl-2(3H)-quinazolinylidene]amino]-5-ethyl-6-methyl-
2-(6-Ethoxy-4-methyl-3H-quinazolin-2-ylideneamino)-5-ethyl-6-methyl-1H-pyrimidin-4-one
2-(6-Ethoxy-4-methyl-quinazolin-2-ylamino)-5-ethyl-6-methyl-1H-pyrimidin-4-one
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-ethyl-6-methyl-1H-pyrimidin-4-one
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-ethyl-6-methylhydropyrimidin-4-one
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-5-ethyl-6-methylpyrimidin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41685721 [DBID]
BAS 05590778 [DBID]
EU-0015481 [DBID]
ZINC00200150 [DBID]
ZINC01819220 [DBID]
ZINC05045003 [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: 577.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.8±27.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 83.10
    ACD/KOC (pH 5.5): 800.72
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 61.29
    ACD/KOC (pH 7.4): 590.56
    Polar Surface Area: 89 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 260.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  81.61
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3776.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.2906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1812  (months      )
   Biowin4 (Primary Survey Model) :   3.2583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0939
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1085
 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):  1.19E-008 Pa (8.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  643 
   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 = 159.8058 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 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    :  1.07E+005
      Log Koc:  5.029 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.06E+011  hours   (2.525E+010 days)
    Half-Life from Model Lake : 6.611E+012  hours   (2.754E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000195        1.12         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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