ChemSpider 2D Image | 2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}thieno[2,3-b]quinoline | C20H12ClN3OS2

2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}thieno[2,3-b]quinoline

  • Molecular FormulaC20H12ClN3OS2
  • Average mass409.912 Da
  • Monoisotopic mass409.011017 Da
  • ChemSpider ID2527576

More details:

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

2-{5-[(4-Chlorbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}thieno[2,3-b]chinolin [German] [ACD/IUPAC Name]
2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}thiéno[2,3-b]quinoléine [French] [ACD/IUPAC Name]
2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}thieno[2,3-b]quinoline [ACD/IUPAC Name]
Thieno[2,3-b]quinoline, 2-[5-[[(4-chlorophenyl)methyl]thio]-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
2-(5-[(4-CHLOROBENZYL)SULFANYL]-1,3,4-OXADIAZOL-2-YL)THIENO[2,3-B]QUINOLINE
2-{[(4-chlorophenyl)methyl]sulfanyl}-5-{thieno[2,3-b]quinolin-2-yl}-1,3,4-oxadiazole
439112-42-2 [RN]
4-chlorobenzyl 5-thieno[2,3-b]quinolin-2-yl-1,3,4-oxadiazol-2-yl sulfide
MFCD03012496 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 633.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 336.8±34.3 °C
    Index of Refraction: 1.781
    Molar Refractivity: 112.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.40
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 15585.54
    ACD/KOC (pH 5.5): 34885.50
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15597.11
    ACD/KOC (pH 7.4): 34911.41
    Polar Surface Area: 105 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 85.0±5.0 dyne/cm
    Molar Volume: 268.7±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 6.36E-011 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):  0.006765
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -12.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0867  (months      )
   Biowin4 (Primary Survey Model) :   3.0910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4747
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5278
 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):  8.48E-009 Pa (6.36E-011 mm Hg)
  Log Koa (Koawin est  ): 18.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  354 
       Octanol/air (Koa) model:  4.1E+005 
   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 =  27.0279 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.007E+006
      Log Koc:  6.700 

 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 = 3.343 (BCF = 2204)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.559E+011  hours   (1.9E+010 days)
    Half-Life from Model Lake : 4.974E+012  hours   (2.072E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00023         9.5          1000       
   Water     5.12            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  26.6            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

    Click to predict properties on the Chemicalize site


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