ChemSpider 2D Image | 2-{(E)-[({[3-(4-Chlorophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetyl)hydrazono]methyl}benzoic acid | C24H17ClN4O4S

2-{(E)-[({[3-(4-Chlorophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetyl)hydrazono]methyl}benzoic acid

  • Molecular FormulaC24H17ClN4O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260227
  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[({[3-(4-Chlorophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetyl)hydrazono]methyl}benzoic acid [ACD/IUPAC Name]
2-{(E)-[({[3-(4-Chlorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetyl)hydrazono]methyl}benzoic acid
2-{(E)-[({[3-(4-Chlorphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetyl)hydrazono]methyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 2-{(E)-[(2-{[3-(4-chlorophényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétyl)hydrazono]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(E)-[2-[2-[[3-(4-chlorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]thio]acetyl]hydrazinylidene]methyl]- [ACD/Index Name]
2-((1E)-2-{2-[3-(4-chlorophenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetylamino}-2-azavinyl)benzoic acid
2-[(E)-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
2-{(E)-[2-({[3-(4-chlorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetyl)hydrazinylidene]methyl}benzoic acid
497823-38-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-018  (Modified Grain method)
    Subcooled liquid VP: 4.63E-015 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):  0.361
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -18.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.2905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9369  (months      )
   Biowin4 (Primary Survey Model) :   3.1844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9546
 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):  6.17E-013 Pa (4.63E-015 mm Hg)
  Log Koa (Koawin est  ): 22.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+006 
       Octanol/air (Koa) model:  3.13E+009 
   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 =  21.5809 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.947 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    :  4.998E+004
      Log Koc:  4.699 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.333E+016  hours   (3.472E+015 days)
    Half-Life from Model Lake :  9.09E+017  hours   (3.788E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       3.95e-005       11.9         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr


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