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Search term: MF = 'C_{16}H_{11}BrN_{2}O_{2}S'
ChemSpider 2D Image | 2-{[5-(3-Bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone | C16H11BrN2O2S

2-{[5-(3-Bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone

  • Molecular FormulaC16H11BrN2O2S
  • Average mass375.240 Da
  • Monoisotopic mass373.972443 Da
  • ChemSpider ID1633760

More details:

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

2-{[5-(3-Bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[5-(3-Bromophényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
2-{[5-(3-Bromphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-phenyl- [ACD/Index Name]
2-((5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl)thio)-1-phenylethan-1-one
2-((5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl)thio)-1-phenylethanone
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
2-[5-(3-bromophenyl)(1,3,4-oxadiazol-2-ylthio)]-1-phenylethan-1-one
2-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethan-1-one
2-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]thio}-1-phenylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_001875 [DBID]
ZINC02829710 [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: 527.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.9±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1189.44
    ACD/KOC (pH 5.5): 5532.58
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1189.44
    ACD/KOC (pH 7.4): 5532.58
    Polar Surface Area: 81 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 72.8±5.0 dyne/cm
    Molar Volume: 234.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  4.606
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5935
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2335  (months      )
   Biowin4 (Primary Survey Model) :   3.1355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1705
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  53.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3737 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.291E+004
      Log Koc:  4.111 

 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 = 1.143 (BCF = 13.89)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+009  hours   (1.39E+008 days)
    Half-Life from Model Lake : 3.639E+010  hours   (1.516E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       5.93e-005       19.2         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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