ChemSpider 2D Image | Methyl 4-(2-methyl-4-oxo-3(4H)-quinazolinyl)benzoate | C17H14N2O3

Methyl 4-(2-methyl-4-oxo-3(4H)-quinazolinyl)benzoate

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID649322

More details:

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

35218-84-9 [RN]
4-(2-Méthyl-4-oxo-3(4H)-quinazolinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
4-(2-Methyl-4-oxo-4H-quinazolin-3-yl)-benzoic acid methyl ester
Benzoic acid, 4-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, methyl ester [ACD/Index Name]
Methyl 4-(2-methyl-4-oxo-3(4H)-quinazolinyl)benzoate [ACD/IUPAC Name]
methyl 4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate
Methyl-4-(2-methyl-4-oxo-3(4H)-chinazolinyl)benzoat [German] [ACD/IUPAC Name]
AC1LEVTL
AGN-PC-0JVRQX
CHEMBL1561895
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003715 [DBID]
MLS000552585 [DBID]
SMR000146100 [DBID]
ZINC00182235 [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: 479.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.7±29.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 83.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.52
    ACD/KOC (pH 5.5): 501.13
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.53
    ACD/KOC (pH 7.4): 501.23
    Polar Surface Area: 59 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 235.6±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  10.79
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9918
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3735
   Biowin6 (MITI Non-Linear Model):   0.1626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4825
 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):  5.73E-005 Pa (4.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.654 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4929 E-12 cm3/molecule-sec
      Half-Life =     1.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  718.9
      Log Koc:  2.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.405E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.080  days   
  Kb Half-Life at pH 7:       1.563  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.085 (BCF = 121.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.239E+007  hours   (2.599E+006 days)
    Half-Life from Model Lake : 6.806E+008  hours   (2.836E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000429        46.7         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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