ChemSpider 2D Image | 2-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanone | C14H14ClN3O2S

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

  • Molecular FormulaC14H14ClN3O2S
  • Average mass323.798 Da
  • Monoisotopic mass323.049530 Da
  • ChemSpider ID752685

More details:

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

2-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-{[5-(2-Chlorophényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(2-Chlorphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1-pyrrolidinyl)- [ACD/Index Name]
2-((5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(pyrrolidin-1-yl)ethan-1-one
2-((5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(pyrrolidin-1-yl)ethanone
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
2-{[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
459435-61-1 [RN]

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

BAS 03574897 [DBID]
ZINC00417681 [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: 523.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.2±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 82.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.89
    ACD/KOC (pH 5.5): 720.06
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.89
    ACD/KOC (pH 7.4): 720.06
    Polar Surface Area: 85 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 225.8±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    Subcooled liquid VP: 6.37E-008 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):  192.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6211
   Biowin2 (Non-Linear Model)     :   0.2863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.4207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9698
 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):  8.49E-006 Pa (6.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2906 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+004
      Log Koc:  4.042 

 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 = 0.801 (BCF = 6.327)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.902E+011  hours   (1.626E+010 days)
    Half-Life from Model Lake : 4.257E+012  hours   (1.774E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       3.97e-007       7.71         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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