ChemSpider 2D Image | 2-(4-Chlorobenzyl)-4(1H)-quinazolinethione | C15H11ClN2S

2-(4-Chlorobenzyl)-4(1H)-quinazolinethione

  • Molecular FormulaC15H11ClN2S
  • Average mass286.779 Da
  • Monoisotopic mass286.033142 Da
  • ChemSpider ID2047431

More details:

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

2-(4-Chlorbenzyl)-4(1H)-chinazolinthion [German] [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-4(1H)-quinazolinethione [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-4(1H)-quinazolinethione [French] [ACD/IUPAC Name]
4(1H)-Quinazolinethione, 2-[(4-chlorophenyl)methyl]- [ACD/Index Name]
2-(4-chlorobenzyl)-4-quinazolinylhydrosulfide
2-[(4-chlorophenyl)methyl]quinazoline-4-thiol
303149-23-7 [RN]
MFCD00141502 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 454.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.6±29.3 °C
    Index of Refraction: 1.685
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 536.64
    ACD/KOC (pH 5.5): 3129.73
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 536.64
    ACD/KOC (pH 7.4): 3129.74
    Polar Surface Area: 56 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 216.0±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-011  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  0.1012
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -6.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2495
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1490  (months      )
   Biowin4 (Primary Survey Model) :   3.0917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2825
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7292
 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):  1.03E-006 Pa (7.73E-009 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9952 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3347
      Log Koc:  3.525 

 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 = 3.953 (BCF = 8975)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.933E+005  hours   (8053 days)
    Half-Life from Model Lake : 2.109E+006  hours   (8.786E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0435          4.75         1000       
   Water     2.77            1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 4.06e+003 hr

    Click to predict properties on the Chemicalize site


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