ChemSpider 2D Image | 3-(4-Chloro-benzyl)-2-mercapto-3H-quinazolin-4-one | C15H11ClN2OS

3-(4-Chloro-benzyl)-2-mercapto-3H-quinazolin-4-one

  • Molecular FormulaC15H11ClN2OS
  • Average mass302.779 Da
  • Monoisotopic mass302.028076 Da
  • ChemSpider ID1784845

More details:

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

3-(4-Chlorbenzyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Chloro-benzyl)-2-mercapto-3H-quinazolin-4-one
3-(4-Chlorobenzyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-[(4-chlorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
35976-99-9 [RN]
4(1H)-Quinazolinone, 3-[(4-chlorophenyl)methyl]-2,3-dihydro-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 3-[(4-chlorophenyl)methyl]-2-mercapto-
3-(4-chlorobenzyl)-2-sulfanyl-4(3H)-quinazolinone
3-(4-chlorobenzyl)-2-sulfanylquinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00424935 [DBID]
ZINC03273208 [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: 467.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.6±29.3 °C
    Index of Refraction: 1.730
    Molar Refractivity: 82.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.90
    ACD/KOC (pH 5.5): 1779.80
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.85
    ACD/KOC (pH 7.4): 1779.45
    Polar Surface Area: 64 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 74.3±5.0 dyne/cm
    Molar Volume: 207.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.23  (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):  10.33
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.173E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -8.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.8886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4727
 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  ): 12.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  0.685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3871 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.161 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    :  356.4
      Log Koc:  2.552 

 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 = 2.058 (BCF = 114.3)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.059E+007  hours   (1.275E+006 days)
    Half-Life from Model Lake : 3.338E+008  hours   (1.391E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.00929         4.32         1000       
   Water     9.46            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.997           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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