ChemSpider 2D Image | MFCD01419644 | C17H13BrN2O3S

MFCD01419644

  • Molecular FormulaC17H13BrN2O3S
  • Average mass405.266 Da
  • Monoisotopic mass403.983032 Da
  • ChemSpider ID858441

More details:

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

2-((5-(3-BROMOPHENYL)-1,3,4-OXADIAZOL-2-YL)THIO)-1-(4-METHOXYPHENYL)ETHANONE
2-{[5-(3-Bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-{[5-(3-Bromophényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(3-Bromphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(4-methoxyphenyl)- [ACD/Index Name]
MFCD01419644
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
2-[5-(3-bromophenyl)(1,3,4-oxadiazol-2-ylthio)]-1-(4-methoxyphenyl)ethan-1-one
2-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethan-1-one
2-{[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]thio}-1-(4-methoxyphenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009856.P001 [DBID]
CBMicro_009824 [DBID]
ZINC00643784 [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: 575.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.1±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 826.68
    ACD/KOC (pH 5.5): 4264.12
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 826.68
    ACD/KOC (pH 7.4): 4264.12
    Polar Surface Area: 91 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 70.8±5.0 dyne/cm
    Molar Volume: 256.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-011  (Modified Grain method)
    Subcooled liquid VP: 8.81E-009 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):  2.565
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5830
   Biowin2 (Non-Linear Model)     :   0.0673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0870  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1948
 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):  1.17E-006 Pa (8.81E-009 mm Hg)
  Log Koa (Koawin est  ): 15.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0287 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9189
      Log Koc:  3.963 

 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 = 1.205 (BCF = 16.03)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.864E+010  hours   (2.443E+009 days)
    Half-Life from Model Lake : 6.397E+011  hours   (2.665E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       1.43e-005       8.01         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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