ChemSpider 2D Image | Ethyl 2-((4-oxo-3-(o-tolyl)-3,4-dihydroquinazolin-2-yl)thio)acetate | C19H18N2O3S

Ethyl 2-((4-oxo-3-(o-tolyl)-3,4-dihydroquinazolin-2-yl)thio)acetate

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID1067461

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

(4-Oxo-3-o-tolyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid ethyl ester
{[3-(2-Méthylphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
28831-36-9 [RN]
Acetic acid, 2-[[3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[3-(2-methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetate [ACD/IUPAC Name]
Ethyl {[3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate
Ethyl 2-((4-oxo-3-(o-tolyl)-3,4-dihydroquinazolin-2-yl)thio)acetate
Ethyl 2-[[3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl]thio]acetate
Ethyl-{[3-(2-methylphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
DQA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01234352 [DBID]
EU-0076229 [DBID]
ZINC01086144 [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: 506.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.2±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.20
    ACD/KOC (pH 5.5): 2191.56
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.20
    ACD/KOC (pH 7.4): 2191.57
    Polar Surface Area: 84 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 282.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1.337
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.162E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0178
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3345
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7227
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0959 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4510
      Log Koc:  3.654 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.581 (BCF = 381.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+010  hours   (6.561E+008 days)
    Half-Life from Model Lake : 1.718E+011  hours   (7.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       3.87e-005       11.6         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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