ChemSpider 2D Image | 1-{2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-4,6-dimethyl-5-pyrimidinyl}ethanone | C19H21N5O2

1-{2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-4,6-dimethyl-5-pyrimidinyl}ethanone

  • Molecular FormulaC19H21N5O2
  • Average mass351.402 Da
  • Monoisotopic mass351.169525 Da
  • ChemSpider ID927712

More details:

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

1-{2-[(6-Ethoxy-4-methyl-2-chinazolinyl)amino]-4,6-dimethyl-5-pyrimidinyl}ethanon [German] [ACD/IUPAC Name]
1-{2-[(6-Ethoxy-4-methyl-2-quinazolinyl)amino]-4,6-dimethyl-5-pyrimidinyl}ethanone [ACD/IUPAC Name]
1-{2-[(6-Éthoxy-4-méthyl-2-quinazolinyl)amino]-4,6-diméthyl-5-pyrimidinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-[(6-ethoxy-4-methyl-2-quinazolinyl)amino]-4,6-dimethyl-5-pyrimidinyl]- [ACD/Index Name]
1-(2-{[(2E)-6-ethoxy-4-methylquinazolin-2(1H)-ylidene]amino}-4,6-dimethylpyrimidin-5-yl)ethanone
1-[2-(6-Ethoxy-4-methyl-1H-quinazolin-2-ylideneamino)-4,6-dimethyl-pyrimidin-5-yl]-ethanone
1-[2-(6-Ethoxy-4-methyl-quinazolin-2-ylamino)-4,6-dimethyl-pyrimidin-5-yl]-ethanone
1-[2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4,6-dimethylpyrimidin-5-yl]ethanone
1-{2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4,6-dimethylpyrimidin-5-yl}ethanone
5-acetyl-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4,6-dimethylpyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07100268 [DBID]
ZINC00806580 [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: 595.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±32.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 207.73
    ACD/KOC (pH 5.5): 1560.31
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 220.15
    ACD/KOC (pH 7.4): 1653.63
    Polar Surface Area: 90 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 283.4±3.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-010  (Modified Grain method)
    Subcooled liquid VP: 2.6E-008 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):  2.476
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -12.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6492
   Biowin2 (Non-Linear Model)     :   0.4105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9825  (months      )
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0212
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1904
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 16.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  2.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7124 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.9
      Log Koc:  2.611 

 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 = 1.516 (BCF = 32.84)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.354E+010  hours   (2.231E+009 days)
    Half-Life from Model Lake : 5.841E+011  hours   (2.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       4.68e-006       1.08         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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