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Search term: MF = 'C_{22}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | 2-[(2-Oxo-2-phenylethyl)sulfanyl]-3-phenyl-4(3H)-quinazolinone | C22H16N2O2S

2-[(2-Oxo-2-phenylethyl)sulfanyl]-3-phenyl-4(3H)-quinazolinone

  • Molecular FormulaC22H16N2O2S
  • Average mass372.440 Da
  • Monoisotopic mass372.093262 Da
  • ChemSpider ID856500

More details:

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

2-[(2-Oxo-2-phenylethyl)sulfanyl]-3-phenyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(2-Oxo-2-phenylethyl)sulfanyl]-3-phenyl-4(3H)-quinazolinone [ACD/IUPAC Name]
2-[(2-Oxo-2-phényléthyl)sulfanyl]-3-phényl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[(2-oxo-2-phenylethyl)thio]-3-phenyl- [ACD/Index Name]
18741-33-8 [RN]
2-[(2-oxo-2-phenylethyl)sulfanyl]-3-phenylquinazolin-4(3H)-one
2-[(2-oxo-2-phenylethyl)thio]-3-phenylquinazolin-4(3h)-one
2-phenacylsulfanyl-3-phenylquinazolin-4-one

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

IFLab1_003578 [DBID]
IFLab2_000195 [DBID]
ZINC00639390 [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: 568.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 297.9±30.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 110.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 600.71
    ACD/KOC (pH 5.5): 3392.89
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 600.71
    ACD/KOC (pH 7.4): 3392.89
    Polar Surface Area: 75 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 297.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.6205
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.360E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -12.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0434
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0130
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9974
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 17.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  7.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4768 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.055E+004
      Log Koc:  4.313 

 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 = 1.943 (BCF = 87.69)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.232E+011  hours   (1.763E+010 days)
    Half-Life from Model Lake : 4.617E+012  hours   (1.924E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.32e-005       11.4         1000       
   Water     9.95            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.81            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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