ChemSpider 2D Image | ethanone, 1-[4-methyl-2-[[(2E)-4-methyl-2(1H)-quinazolinylidene]amino]-5-pyrimidinyl]- | C16H15N5O

ethanone, 1-[4-methyl-2-[[(2E)-4-methyl-2(1H)-quinazolinylidene]amino]-5-pyrimidinyl]-

  • Molecular FormulaC16H15N5O
  • Average mass293.323 Da
  • Monoisotopic mass293.127655 Da
  • ChemSpider ID822386

More details:

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

1-{4-Methyl-2-[(4-methyl-2-chinazolinyl)amino]-5-pyrimidinyl}ethanon [German] [ACD/IUPAC Name]
1-{4-Méthyl-2-[(4-méthyl-2-quinazolinyl)amino]-5-pyrimidinyl}éthanone [French] [ACD/IUPAC Name]
ethanone, 1-[4-methyl-2-[(4-methyl-2-quinazolinyl)amino]-5-pyrimidinyl]- [ACD/Index Name]
ethanone, 1-[4-methyl-2-[[(2E)-4-methyl-2(1H)-quinazolinylidene]amino]-5-pyrimidinyl]-
1-(4-methyl-2-{[(2E)-4-methylquinazolin-2(1H)-ylidene]amino}pyrimidin-5-yl)ethanone
1-[4-Methyl-2-(4-methyl-1H-quinazolin-2-ylideneamino)-pyrimidin-5-yl]-ethanone
1-[4-Methyl-2-(4-methyl-quinazolin-2-ylamino)-pyrimidin-5-yl]-ethanone
1-[4-methyl-2-[(4-methylquinazolin-2-yl)amino]pyrimidin-5-yl]ethanone
1-{4-methyl-2-[(4-methyl-2-quinazolinyl)amino]-5-pyrimidinyl}ethanone [ACD/IUPAC Name]
1-{4-methyl-2-[(4-methylquinazolin-2-yl)amino]pyrimidin-5-yl}ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3587/0152162 [DBID]
BAS 07529313 [DBID]
MLS000064147 [DBID]
SDCCGMLS-0043960.P002 [DBID]
SMR000076058 [DBID]
ZINC00544137 [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: 556.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.1±27.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 51.59
    ACD/KOC (pH 5.5): 555.79
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.77
    ACD/KOC (pH 7.4): 665.46
    Polar Surface Area: 81 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 226.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-007 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):  49.42
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.506E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.0861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2438  (months      )
   Biowin4 (Primary Survey Model) :   3.1569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0760
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1339
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2714 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.9
      Log Koc:  2.274 

 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 = 0.655 (BCF = 4.514)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.231E+009  hours   (1.763E+008 days)
    Half-Life from Model Lake : 4.616E+010  hours   (1.923E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       4.84e-006       6.37         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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