ChemSpider 2D Image | 3-(3-Chloro-2-methylphenyl)-2-sulfanylquinazolin-4(3H)-one | C15H11ClN2OS

3-(3-Chloro-2-methylphenyl)-2-sulfanylquinazolin-4(3H)-one

  • Molecular FormulaC15H11ClN2OS
  • Average mass302.779 Da
  • Monoisotopic mass302.028076 Da
  • ChemSpider ID1763491

More details:

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

3-(3-Chlor-2-methylphenyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Chloro-2-methyl-phenyl)-2-mercapto-3H-quinazolin-4-one
3-(3-Chloro-2-methylphenyl)-2-sulfanylquinazolin-4(3H)-one
3-(3-Chloro-2-methylphenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(3-Chloro-2-méthylphényl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-chloro-2-methylphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 3-(3-chloro-2-methylphenyl)-2,3-dihydro-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 3-(3-chloro-2-methylphenyl)-2-mercapto-
81066-84-4 [RN]
[81066-84-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03243415 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 464.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.8±31.5 °C
    Index of Refraction: 1.732
    Molar Refractivity: 82.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.43
    ACD/KOC (pH 5.5): 2016.76
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.29
    ACD/KOC (pH 7.4): 2015.78
    Polar Surface Area: 64 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 74.1±5.0 dyne/cm
    Molar Volume: 207.3±5.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  2.945
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8959
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.5879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1698
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7417
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7299 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.2
      Log Koc:  2.647 

 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 = 2.549 (BCF = 354.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.521E+005  hours   (3.967E+004 days)
    Half-Life from Model Lake : 1.039E+007  hours   (4.328E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0756          5.16         1000       
   Water     10.8            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  5.53            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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