ChemSpider 2D Image | 2-(2-(4-CHLORO-PHENYL)-2-OXO-ETHYLSULFANYL)-3-ETHYL-3H-QUINAZOLIN-4-ONE | C18H15ClN2O2S

2-(2-(4-CHLORO-PHENYL)-2-OXO-ETHYLSULFANYL)-3-ETHYL-3H-QUINAZOLIN-4-ONE

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID850801

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

2-(2-(4-CHLORO-PHENYL)-2-OXO-ETHYLSULFANYL)-3-ETHYL-3H-QUINAZOLIN-4-ONE
2-[2-(4-Chloro-phenyl)-2-oxo-ethylsulfanyl]-3-ethyl-3H-quinazolin-4-one
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-3-ethyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2-{[2-(4-Chlorophényl)-2-oxoéthyl]sulfanyl}-3-éthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-ethylquinazolin-4(3H)-one
2-{[2-(4-Chlorphenyl)-2-oxoethyl]sulfanyl}-3-ethyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-3-ethyl- [ACD/Index Name]
MFCD00834919 [MDL number]
2-((2-(4-CHLOROPHENYL)-2-OXOETHYL)SULFANYL)-3-ETHYL-4(3H)-QUINAZOLINONE
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00718725 [DBID]
BIM-0015853.P001 [DBID]
CBMicro_015707 [DBID]
EU-0076239 [DBID]
ZINC00627040 [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: 544.3±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.0±31.8 °C
    Index of Refraction: 1.653
    Molar Refractivity: 98.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 376.34
    ACD/KOC (pH 5.5): 2427.77
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 376.34
    ACD/KOC (pH 7.4): 2427.77
    Polar Surface Area: 75 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 269.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  2.765
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.1342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1229  (months      )
   Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0601
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3170
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 17.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  3.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5299 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.24E+004
      Log Koc:  4.093 

 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 = 1.433 (BCF = 27.07)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.903E+011  hours   (4.126E+010 days)
    Half-Life from Model Lake :  1.08E+013  hours   (4.501E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       5.1e-007        9            1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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