ChemSpider 2D Image | 2-Benzyl-4(1H)-quinazolinethione | C15H12N2S

2-Benzyl-4(1H)-quinazolinethione

  • Molecular FormulaC15H12N2S
  • Average mass252.334 Da
  • Monoisotopic mass252.072113 Da
  • ChemSpider ID705455

More details:

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

2-Benzyl-4(1H)-chinazolinthion [German] [ACD/IUPAC Name]
2-Benzyl-4(1H)-quinazolinethione [ACD/IUPAC Name]
2-Benzyl-4(1H)-quinazolinethione [French] [ACD/IUPAC Name]
4(1H)-Quinazolinethione, 2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-1H-quinazoline-4-thione
2-Benzyl-3H-quinazoline-4-thione
2-benzyl-4(3H)-quinazolinethione
2-benzyl-4-quinazolinylhydrosulfide
2-benzylquinazoline-4(3H)-thione
2-benzylquinazoline-4-thiol
More...

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

BAS 06744048 [DBID]
ZINC00315990 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.6±26.8 °C
    Index of Refraction: 1.673
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.39
    ACD/KOC (pH 5.5): 1518.56
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.39
    ACD/KOC (pH 7.4): 1518.59
    Polar Surface Area: 56 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 206.7±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.5633
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -6.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5764
   Biowin2 (Non-Linear Model)     :   0.4737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1780
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  3.08E-006 Pa (2.31E-008 mm Hg)
  Log Koa (Koawin est  ): 11.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1691 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2067
      Log Koc:  3.315 

 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 = 3.457 (BCF = 2863)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+005  hours   (5592 days)
    Half-Life from Model Lake : 1.464E+006  hours   (6.101E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0866          4.49         1000       
   Water     7.6             900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  40              8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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