ChemSpider 2D Image | 2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethanone | C17H13BrN2O2S

2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethanone

  • Molecular FormulaC17H13BrN2O2S
  • Average mass389.266 Da
  • Monoisotopic mass387.988098 Da
  • ChemSpider ID1082888

More details:

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

2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethanone [ACD/IUPAC Name]
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophényl)éthanone [French] [ACD/IUPAC Name]
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
(Z)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)thio]-1-(4-bromophenyl)ethenol;hydrobromide
2-((5-benzyl-1,3,4-oxadiazol-2-yl)thio)-1-(4-bromophenyl)ethan-1-one
2-((5-benzyl-1,3,4-oxadiazol-2-yl)thio)-1-(4-bromophenyl)ethanone
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-bromophenyl)ethan-1-one
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)thio]-1-(4-bromophenyl)ethanone
326004-27-7 [RN]
More...

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

ZINC01113310 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 557.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.1±32.9 °C
    Index of Refraction: 1.673
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 846.07
    ACD/KOC (pH 5.5): 4335.47
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 846.07
    ACD/KOC (pH 7.4): 4335.47
    Polar Surface Area: 81 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 250.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  1.438
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6415
   Biowin2 (Non-Linear Model)     :   0.0933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1276  (months      )
   Biowin4 (Primary Survey Model) :   3.0467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0937
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2923
 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):  5.4E-006 Pa (4.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3619 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.332E+004
      Log Koc:  4.368 

 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 = 1.521 (BCF = 33.17)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.924E+009  hours   (1.219E+008 days)
    Half-Life from Model Lake :  3.19E+010  hours   (1.329E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       5.76e-005       15.7         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement