ChemSpider 2D Image | 1-(2-Chlorophenyl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone | C14H9ClN2O3S

1-(2-Chlorophenyl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

  • Molecular FormulaC14H9ClN2O3S
  • Average mass320.751 Da
  • Monoisotopic mass320.002228 Da
  • ChemSpider ID1216916

More details:

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

1-(2-Chlorophenyl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(2-Chlorophényl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(2-chlorophenyl)-2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1-(2-CHLOROPHENYL)-2-((5-(2-FURYL)-1,3,4-OXADIAZOL-2-YL)SULFANYL)-1-ETHANONE
1-(2-chlorophenyl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone
1-(2-chlorophenyl)-2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
477856-48-7 [RN]
MFCD02082077 [MDL number]

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

ZINC01387088 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 470.8±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.6±30.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 78.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.00
    ACD/KOC (pH 5.5): 1214.48
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.00
    ACD/KOC (pH 7.4): 1214.48
    Polar Surface Area: 94 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 72.0±5.0 dyne/cm
    Molar Volume: 214.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  54.93
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4193
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6001
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  3.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0725 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7145
      Log Koc:  3.854 

 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 = 0.468 (BCF = 2.939)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+009  hours   (6.924E+007 days)
    Half-Life from Model Lake : 1.813E+010  hours   (7.553E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.13e-005       3.17         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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