ChemSpider 2D Image | Ethyl 4-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]butanoate | C20H20N2O3S

Ethyl 4-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]butanoate

  • Molecular FormulaC20H20N2O3S
  • Average mass368.449 Da
  • Monoisotopic mass368.119476 Da
  • ChemSpider ID1499832

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

4-[(4-Oxo-3-phényl-3,4-dihydro-2-quinazolinyl)sulfanyl]butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]butanoate [ACD/IUPAC Name]
Ethyl-4-[(4-oxo-3-phenyl-3,4-dihydro-2-chinazolinyl)sulfanyl]butanoat [German] [ACD/IUPAC Name]
87439-50-7 [RN]
AC1M050R
AGN-PC-0KAQ2I
AKOS000269150
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
BNNHPGRNMMNULQ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41532921 [DBID]
ZINC02354022 [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: 530.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.4±30.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.21
    ACD/KOC (pH 5.5): 2045.40
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.21
    ACD/KOC (pH 7.4): 2045.40
    Polar Surface Area: 84 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 299.1±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-011  (Modified Grain method)
    Subcooled liquid VP: 8.33E-009 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):  0.4673
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0846
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3584
   Biowin6 (MITI Non-Linear Model):   0.1234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1762
 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):  1.11E-006 Pa (8.33E-009 mm Hg)
  Log Koa (Koawin est  ): 16.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  2.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6271 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9280
      Log Koc:  3.968 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.916 (BCF = 824.1)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+010  hours   (4.181E+008 days)
    Half-Life from Model Lake : 1.095E+011  hours   (4.561E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000116        9.29         1000       
   Water     9.4             900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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