ChemSpider 2D Image | N-(4-Bromophenyl)-2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | C17H14BrN3O2S

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

  • Molecular FormulaC17H14BrN3O2S
  • Average mass404.281 Da
  • Monoisotopic mass402.998993 Da
  • ChemSpider ID951636

More details:

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

332158-09-5 [RN]
Acetamide, N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
N-(4-Bromophenyl)-2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-{[5-(4-méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
AC1LLWYA
AGN-PC-0K0RF8
AKOS000575528
IMANUPULLFWDLM-UHFFFAOYSA-N
MFCD01818878
More...

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

AG-690/13703321 [DBID]
BAS 01248520 [DBID]
ZINC00853590 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 97.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 635.63
    ACD/KOC (pH 5.5): 3532.94
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 635.61
    ACD/KOC (pH 7.4): 3532.81
    Polar Surface Area: 93 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 72.2±5.0 dyne/cm
    Molar Volume: 257.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-010 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):  3.213
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.2420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0407  (months      )
   Biowin4 (Primary Survey Model) :   3.2478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0406
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8410
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  7.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3111 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.725E+004
      Log Koc:  4.237 

 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 = 1.962 (BCF = 91.65)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.988E+012  hours   (2.078E+011 days)
    Half-Life from Model Lake : 5.442E+013  hours   (2.267E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.42e-006       14.8         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement