Found 247 results

Search term: MF = 'C_{15}H_{11}BrN_{2}O_{3}S'
ChemSpider 2D Image | 1-(4-Bromophenyl)-2-{[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone | C15H11BrN2O3S

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

  • Molecular FormulaC15H11BrN2O3S
  • Average mass379.228 Da
  • Monoisotopic mass377.967377 Da
  • ChemSpider ID3141532

More details:

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

1-(4-Bromophenyl)-2-{[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-{[5-(2-méthyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2-{[5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-[[5-(2-methyl-3-furanyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1-(4-bromophenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
1-(4-Bromo-phenyl)-2-[5-(2-methyl-furan-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
1-(4-bromophenyl)-2-{[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
902830-36-8 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 532.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.8±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 86.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 524.60
    ACD/KOC (pH 5.5): 3079.34
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 524.60
    ACD/KOC (pH 7.4): 3079.34
    Polar Surface Area: 94 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 72.3±5.0 dyne/cm
    Molar Volume: 232.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  5.126
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.678E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5182
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1278  (months      )
   Biowin4 (Primary Survey Model) :   3.0563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0086
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4742
 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):  7.68E-006 Pa (5.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  40.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9680 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+004
      Log Koc:  4.063 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+009  hours   (1.267E+008 days)
    Half-Life from Model Lake : 3.317E+010  hours   (1.382E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       4e-005          2.65         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement