ChemSpider 2D Image | 2-(Methylsulfanyl)-4-phenylquinazoline | C15H12N2S

2-(Methylsulfanyl)-4-phenylquinazoline

  • Molecular FormulaC15H12N2S
  • Average mass252.334 Da
  • Monoisotopic mass252.072113 Da
  • ChemSpider ID1647579

More details:

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

2-(Methylsulfanyl)-4-phenylchinazolin [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4-phenylquinazoline [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4-phénylquinazoline [French] [ACD/IUPAC Name]
Quinazoline, 2-(methylthio)-4-phenyl- [ACD/Index Name]
2-(methylthio)-4-phenylquinazoline
2-methylsulfanyl-4-phenylquinazoline
2-Methylsulfanyl-4-phenyl-quinazoline
2-methylthio-4-phenylquinazoline
377063-18-8 [RN]
methyl 4-phenyl-2-quinazolinyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40762739 [DBID]
ZINC02852018 [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: 442.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 221.6±28.2 °C
    Index of Refraction: 1.700
    Molar Refractivity: 77.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 569.12
    ACD/KOC (pH 5.5): 3264.14
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 569.15
    ACD/KOC (pH 7.4): 3264.34
    Polar Surface Area: 51 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 199.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-007  (Modified Grain method)
    Subcooled liquid VP: 4.39E-006 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):  8.429
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.7729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0358
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1158
 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):  0.000585 Pa (4.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00513 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8817 E-12 cm3/molecule-sec
      Half-Life =     1.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+004
      Log Koc:  4.381 

 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 = 2.397 (BCF = 249.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+004  hours   (1563 days)
    Half-Life from Model Lake : 4.093E+005  hours   (1.705E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.163           28.9         1000       
   Water     12              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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