ChemSpider 2D Image | 2-(Benzylsulfanyl)quinazoline-4-thiol | C15H12N2S2

2-(Benzylsulfanyl)quinazoline-4-thiol

  • Molecular FormulaC15H12N2S2
  • Average mass284.399 Da
  • Monoisotopic mass284.044189 Da
  • ChemSpider ID728143

More details:

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

2-(Benzylsulfanyl)-4(1H)-chinazolinthion [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-4(1H)-quinazolinethione [ACD/IUPAC Name]
2-(Benzylsulfanyl)-4(1H)-quinazolinethione [French] [ACD/IUPAC Name]
2-(Benzylsulfanyl)quinazoline-4-thiol
4(1H)-Quinazolinethione, 2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(BENZYLSULFANYL)-1H-QUINAZOLINE-4-THIONE
2-(benzylthio)-1H-quinazoline-4-thione
2-(benzylthio)-4(1H)-quinazolinethione
2-(benzylthio)quinazoline-4-thiol
2-(phenylmethylthio)hydroquinazoline-4-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/15401043 [DBID]
ZINC00359448 [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: 457.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.6±26.8 °C
    Index of Refraction: 1.698
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 582.80
    ACD/KOC (pH 5.5): 3320.17
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 582.80
    ACD/KOC (pH 7.4): 3320.17
    Polar Surface Area: 82 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 221.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  0.4515
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.2428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2734
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 13.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0055 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.974 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    :  3812
      Log Koc:  3.581 

 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 = 3.380 (BCF = 2398)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+007  hours   (7.386E+005 days)
    Half-Life from Model Lake : 1.934E+008  hours   (8.058E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0511          3.95         1000       
   Water     7.72            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  33.2            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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