ChemSpider 2D Image | Benzyl (4-oxo-3(4H)-quinazolinyl)acetate | C17H14N2O3

Benzyl (4-oxo-3(4H)-quinazolinyl)acetate

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID647254

More details:

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

(4-Oxo-3(4H)-quinazolinyl)acétate de benzyle [French] [ACD/IUPAC Name]
(4-Oxo-4H-quinazolin-3-yl)-acetic acid benzyl ester
3(4H)-Quinazolineacetic acid, 4-oxo-, phenylmethyl ester [ACD/Index Name]
Benzyl (4-oxo-3(4H)-quinazolinyl)acetate [ACD/IUPAC Name]
Benzyl (4-oxoquinazolin-3(4H)-yl)acetate
Benzyl-(4-oxo-3(4H)-chinazolinyl)acetat [German] [ACD/IUPAC Name]
370848-59-2 [RN]
benzyl 2-(4-oxoquinazolin-3(4H)-yl)acetate
benzyl 2-(4-oxoquinazolin-3-yl)acetate
phenylmethyl 2-(4-oxo-3-hydroquinazolin-3-yl)acetate

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

BAS 03013254 [DBID]
TimTec1_007744 [DBID]
ZINC00177481 [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: 475.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.3±29.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 83.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.43
    ACD/KOC (pH 5.5): 678.75
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.43
    ACD/KOC (pH 7.4): 678.75
    Polar Surface Area: 59 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 237.3±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  224.4
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1199
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3871
   Biowin6 (MITI Non-Linear Model):   0.2007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1425
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5995 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3761
      Log Koc:  3.575 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.923E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.172  days   
  Kb Half-Life at pH 7:      41.724  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.897 (BCF = 7.887)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.261E+008  hours   (1.359E+007 days)
    Half-Life from Model Lake : 3.558E+009  hours   (1.482E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.000109        8.12         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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