ChemSpider 2D Image | 2-[(2-Oxo-2-phenylethyl)sulfanyl]-4(1H)-quinazolinone | C16H12N2O2S

2-[(2-Oxo-2-phenylethyl)sulfanyl]-4(1H)-quinazolinone

  • Molecular FormulaC16H12N2O2S
  • Average mass296.344 Da
  • Monoisotopic mass296.061951 Da
  • ChemSpider ID605141

More details:

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

2-[(2-Oxo-2-phenylethyl)sulfanyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(2-Oxo-2-phenylethyl)sulfanyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(2-Oxo-2-phényléthyl)sulfanyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[(2-oxo-2-phenylethyl)thio]- [ACD/Index Name]
2-(4-HYDROXYQUINAZOLIN-2-YL)SULFANYL-1-PHENYLETHANONE
2-(4-Hydroxy-quinazolin-2-ylsulfanyl)-1-phenyl-ethanone
2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one
2-[(4-hydroxy-2-quinazolinyl)thio]-1-phenylethanone
2-[(4-HYDROXYQUINAZOLIN-2-YL)SULFANYL]-1-PHENYLETHAN-1-ONE
2-[(4-hydroxyquinazolin-2-yl)sulfanyl]-1-phenylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01247543 [DBID]
BIM-0008699.P001 [DBID]
CBMicro_008895 [DBID]
ChemDiv2_003542 [DBID]
EU-0073172 [DBID]
MLS000067417 [DBID]
SMR000124896 [DBID]
ZINC04894844 [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: 501.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±30.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.06
    ACD/KOC (pH 5.5): 801.82
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.06
    ACD/KOC (pH 7.4): 801.82
    Polar Surface Area: 84 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 223.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  100.4
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  610.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -13.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5076
   Biowin2 (Non-Linear Model)     :   0.1468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0861
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4483
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  3.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8280 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.684 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    :  8276
      Log Koc:  3.918 

 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 = 0.361 (BCF = 2.297)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+012  hours   (8.092E+010 days)
    Half-Life from Model Lake : 2.119E+013  hours   (8.827E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       4.16e-006       5.37         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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