ChemSpider 2D Image | 4-{[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-2(1H)-quinolinone | C18H13N3O2S

4-{[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-2(1H)-quinolinone

  • Molecular FormulaC18H13N3O2S
  • Average mass335.380 Da
  • Monoisotopic mass335.072845 Da
  • ChemSpider ID621678

More details:

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

2(1H)-Quinolinone, 4-[[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl]- [ACD/Index Name]
4-{[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-{[(5-Phényl-1,3,4-oxadiazol-2-yl)sulfanyl]méthyl}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-{[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-2(1H)-quinolinone [ACD/IUPAC Name]
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one
4-[(5-phenyl-1,3,4-oxadiazol-2-ylthio)methyl]hydroquinolin-2-one
4-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1,2-dihydroquinolin-2-one
4-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}quinolin-2(1H)-one
4-{[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl}-2(1H)-quinolinone
4-{[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]methyl}quinolin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3100/0131267 [DBID]
BAS 03574503 [DBID]
MLS000115881 [DBID]
SMR000092888 [DBID]
ZINC00105862 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.712
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.84
    ACD/KOC (pH 5.5): 712.20
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.83
    ACD/KOC (pH 7.4): 712.09
    Polar Surface Area: 93 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 75.6±5.0 dyne/cm
    Molar Volume: 235.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-010 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):  31.6
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -14.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9261
   Biowin2 (Non-Linear Model)     :   0.9392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0294
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4200
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 17.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  4.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1927 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.191E+004
      Log Koc:  4.341 

 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 = 1.446 (BCF = 27.93)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+013  hours   (4.953E+011 days)
    Half-Life from Model Lake : 1.297E+014  hours   (5.403E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       3.54e-006       1.21         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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