ChemSpider 2D Image | Ethyl 4-[5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydro-2-quinazolinyl)-2-furyl]benzoate | C21H18N2O5

Ethyl 4-[5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydro-2-quinazolinyl)-2-furyl]benzoate

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID3394154

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

4-[5-(3-Hydroxy-4-oxo-1,2,3,4-tétrahydro-2-quinazolinyl)-2-furyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(1,2,3,4-tetrahydro-3-hydroxy-4-oxo-2-quinazolinyl)-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydro-2-quinazolinyl)-2-furyl]benzoate [ACD/IUPAC Name]
Ethyl 4-[5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-furyl]benzoate
Ethyl-4-[5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydro-2-chinazolinyl)-2-furyl]benzoat [German] [ACD/IUPAC Name]
4-[5-(3-hydroxy-4-keto-1,2-dihydroquinazolin-2-yl)-2-furyl]benzoic acid ethyl ester
4-[5-(3-Hydroxy-4-oxo-1,2,3,4-tetrahydro-quinazolin-2-yl)-furan-2-yl]-benzoic acid ethyl ester
438229-62-0 [RN]
ethyl 4-(5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)furan-2-yl)benzoate
ethyl 4-[5-(3-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)furan-2-yl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000700985 [DBID]
SMR000228037 [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: 607.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.43
    ACD/KOC (pH 5.5): 936.17
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.01
    ACD/KOC (pH 7.4): 894.60
    Polar Surface Area: 92 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 283.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-016  (Modified Grain method)
    Subcooled liquid VP: 3.08E-013 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):  22.87
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.4522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2447
 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):  4.11E-011 Pa (3.08E-013 mm Hg)
  Log Koa (Koawin est  ): 17.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+004 
       Octanol/air (Koa) model:  6.38E+004 
   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 = 215.2827 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.04E+004
      Log Koc:  4.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.338 (BCF = 21.76)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+013  hours   (1.13E+012 days)
    Half-Life from Model Lake : 2.958E+014  hours   (1.233E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00163         1.19         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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