ChemSpider 2D Image | 2-{[(4-chlorophenyl)thio]methyl}quinazolin-4-ol | C15H11ClN2OS

2-{[(4-chlorophenyl)thio]methyl}quinazolin-4-ol

  • Molecular FormulaC15H11ClN2OS
  • Average mass302.779 Da
  • Monoisotopic mass302.028076 Da
  • ChemSpider ID635849

More details:

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

2-{[(4-Chlorophenyl)sulfanyl]methyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{[(4-Chlorophényl)sulfanyl]méthyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-{[(4-chlorophenyl)thio]methyl}quinazolin-4-ol
2-{[(4-Chlorphenyl)sulfanyl]methyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4-Quinazolinol, 2-[[(4-chlorophenyl)thio]methyl]- [ACD/Index Name]
2-(((4-CHLOROPHENYL)SULFANYL)METHYL)-4(3H)-QUINAZOLINONE
2-(((4-chlorophenyl)thio)methyl)quinazolin-4(3H)-one
2-(4-Chloro-phenylsulfanylmethyl)-quinazolin-4-ol
2-[(4-chlorophenyl)sulfanylmethyl]-1H-quinazolin-4-one
2-[(4-CHLOROPHENYL)SULFANYLMETHYL]QUINAZOLIN-4-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04913930 [DBID]
ZINC00138183 [DBID]
ZINC05045291 [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: 422.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.735
    Molar Refractivity: 83.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 11.48
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 10.83
    Polar Surface Area: 71 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 77.6±5.0 dyne/cm
    Molar Volume: 208.3±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  3.489
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1872
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1885  (months      )
   Biowin4 (Primary Survey Model) :   3.1372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2250
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5815
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5177 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.775E+004
      Log Koc:  4.891 

 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 = 2.483 (BCF = 304.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+009  hours   (5.542E+007 days)
    Half-Life from Model Lake : 1.451E+010  hours   (6.045E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00129         4.98         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.44            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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