ChemSpider 2D Image | 4-{[(4-Oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]methyl}benzoic acid | C22H16N2O3S

4-{[(4-Oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]methyl}benzoic acid

  • Molecular FormulaC22H16N2O3S
  • Average mass388.439 Da
  • Monoisotopic mass388.088165 Da
  • ChemSpider ID1715249

More details:

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

4-{[(4-Oxo-3-phenyl-3,4-dihydro-2-chinazolinyl)sulfanyl]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(4-Oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)sulfanyl]methyl}benzoic acid [ACD/IUPAC Name]
4-{[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]methyl}benzoic acid
Acide 4-{[(4-oxo-3-phényl-3,4-dihydro-2-quinazolinyl)sulfanyl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]methyl]- [ACD/Index Name]
4-[(4-oxo-3-phenyl-3-hydroquinazolin-2-ylthio)methyl]benzoic acid
4-[(4-OXO-3-PHENYLQUINAZOLIN-2-YL)SULFANYLMETHYL]BENZOIC ACID
4-{[(4-oxo-3-phenyl-3,4-dihydro-2-quinazolinyl)thio]methyl}benzoic acid
4-{[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)thio]methyl}benzoic acid
4-{[(4-OXO-3-PHENYLQUINAZOLIN-2-YL)SULFANYL]METHYL}BENZOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 617.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 327.2±34.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 120.80
    ACD/KOC (pH 5.5): 441.28
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 3.53
    ACD/KOC (pH 7.4): 12.90
    Polar Surface Area: 95 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 294.4±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.23E-011 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):  0.1137
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.417E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -14.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0777
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1113
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4960
 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):  8.31E-009 Pa (6.23E-011 mm Hg)
  Log Koa (Koawin est  ): 20.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  3.43E+007 
   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 =  24.8346 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.044E+004
      Log Koc:  4.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+013  hours   (1.475E+012 days)
    Half-Life from Model Lake : 3.861E+014  hours   (1.609E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       4.56e-006       10.3         1000       
   Water     6.72            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  27.2            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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