ChemSpider 2D Image | 4,6,7-Trimethyl-2-[(2-methylbenzyl)sulfanyl]quinazoline | C19H20N2S

4,6,7-Trimethyl-2-[(2-methylbenzyl)sulfanyl]quinazoline

  • Molecular FormulaC19H20N2S
  • Average mass308.440 Da
  • Monoisotopic mass308.134705 Da
  • ChemSpider ID1632237

More details:

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

4,6,7-Trimethyl-2-[(2-methylbenzyl)sulfanyl]chinazolin [German] [ACD/IUPAC Name]
4,6,7-Trimethyl-2-[(2-methylbenzyl)sulfanyl]quinazoline [ACD/IUPAC Name]
4,6,7-Triméthyl-2-[(2-méthylbenzyl)sulfanyl]quinazoline [French] [ACD/IUPAC Name]
Quinazoline, 4,6,7-trimethyl-2-[[(2-methylphenyl)methyl]thio]- [ACD/Index Name]
4,6,7-Trimethyl-2-(2-methyl-benzylsulfanyl)-quinazoline
4,6,7-trimethyl-2-[(2-methylbenzyl)thio]quinazoline
4,6,7-trimethyl-2-[(2-methylphenyl)methylsulfanyl]quinazoline
511514-09-3 [RN]

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

ZINC02826617 [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: 509.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 262.0±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 95.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.66
    ACD/BCF (pH 5.5): 11724.33
    ACD/KOC (pH 5.5): 28457.73
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 11728.22
    ACD/KOC (pH 7.4): 28467.17
    Polar Surface Area: 51 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 263.6±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.05E-007 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):  0.06066
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.701E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -5.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8194
   Biowin2 (Non-Linear Model)     :   0.7185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2181  (months      )
   Biowin4 (Primary Survey Model) :   3.1286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0460
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2309
 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):  9.4E-005 Pa (7.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8142 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.835E+005
      Log Koc:  5.264 

 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 = 4.040 (BCF = 1.096e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.657E+004  hours   (1107 days)
    Half-Life from Model Lake :   2.9E+005  hours   (1.208E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0494          6.97         1000       
   Water     2.39            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 4.4e+003 hr

    Click to predict properties on the Chemicalize site


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