ChemSpider 2D Image | 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one | C17H19N5O2

2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one

  • Molecular FormulaC17H19N5O2
  • Average mass325.365 Da
  • Monoisotopic mass325.153870 Da
  • ChemSpider ID726334

More details:

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

2-[(6-Ethyl-4-methyl-2-chinazolinyl)amino]-6-(methoxymethyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one
2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(6-Éthyl-4-méthyl-2-quinazolinyl)amino]-6-(méthoxyméthyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4(1H)-one
4(1H)-Pyrimidinone, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)- [ACD/Index Name]
2-(6-Ethyl-4-methyl-3H-quinazolin-2-ylideneamino)-6-methoxymethyl-1H-pyrimidin-4-one
2-(6-Ethyl-4-methyl-quinazolin-2-ylamino)-6-methoxymethyl-1H-pyrimidin-4-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one
2-[(6-ethyl-4-methyl-quinazolin-2-yl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03450476 [DBID]
MLS000067377 [DBID]
SMR000124892 [DBID]
ZINC00355533 [DBID]
ZINC01302422 [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: 555.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.9±30.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 90.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 24.15
    ACD/KOC (pH 5.5): 321.67
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 6.14
    ACD/KOC (pH 7.4): 81.71
    Polar Surface Area: 89 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 245.4±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  1373
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90493 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -14.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1209
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1868  (months      )
   Biowin4 (Primary Survey Model) :   3.1231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3452
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6855
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 15.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  280 
   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 = 126.2825 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 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    :  1.517E+004
      Log Koc:  4.181 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.648E+012  hours   (2.353E+011 days)
    Half-Life from Model Lake : 6.161E+013  hours   (2.567E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.81e-005       1.88         1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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