Found 1 result

Search term: QOCQVHCUURVWIN-DHZHZOJOSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole | C17H13ClN2OS

2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole

  • Molecular FormulaC17H13ClN2OS
  • Average mass328.816 Da
  • Monoisotopic mass328.043701 Da
  • ChemSpider ID4745420

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,4-Oxadiazole, 2-[[(4-chlorophenyl)methyl]thio]-5-[(E)-2-phenylethenyl]- [ACD/Index Name]
2-[(4-Chlorbenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phénylvinyl]-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
1164556-35-7 [RN]
2-[(4-chlorobenzyl)sulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
2-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
4-chlorobenzyl 5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl sulfide
4-CHLOROBENZYL-5-[(E)-2-PHENYLETHENYL]-1,3,4-OXADIAZOL-2-YL SULFIDE
MFCD02187111 [MDL number]

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

MLS000327237 [DBID]
SMR000179829 [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: 498.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 255.2±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1215.37
    ACD/KOC (pH 5.5): 5618.68
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1215.37
    ACD/KOC (pH 7.4): 5618.68
    Polar Surface Area: 64 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 245.1±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.5731
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -8.328  (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)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2293
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3613
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  3.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1895 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.7895 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.803 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.629 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.495E+005
      Log Koc:  5.397 

 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 = 3.052 (BCF = 1126)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.232E+006  hours   (3.847E+005 days)
    Half-Life from Model Lake : 1.007E+008  hours   (4.196E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00379         1.36         1000       
   Water     9.06            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement