ChemSpider 2D Image | 2-{[5-(4-Bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamide | C14H16BrN3O2S

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

  • Molecular FormulaC14H16BrN3O2S
  • Average mass370.265 Da
  • Monoisotopic mass369.014648 Da
  • ChemSpider ID5547149

More details:

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

2-{[5-(4-Bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Bromophényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-{[5-(4-Bromphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(1,1-dimethylethyl)- [ACD/Index Name]
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-tert-butylacetamide
2-[5-(4-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-tert-butyl-acetamide
2-{[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(tert-butyl)acetamide
2-{[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-tert-butylacetamide
724782-63-2 [RN]
WFNRZBQVXVHOLX-UHFFFAOYSA-N

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

ZINC04363988 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.617
    Molar Refractivity: 86.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.65
    ACD/KOC (pH 5.5): 1242.64
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.65
    ACD/KOC (pH 7.4): 1242.64
    Polar Surface Area: 93 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 248.1±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-011  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  35.83
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.056E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4872
   Biowin2 (Non-Linear Model)     :   0.0493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6605
 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):  1.14E-006 Pa (8.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4366 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.809 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    :  8934
      Log Koc:  3.951 

 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 = 1.207 (BCF = 16.1)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.661E+011  hours   (2.359E+010 days)
    Half-Life from Model Lake : 6.176E+012  hours   (2.573E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.77e-006       15.6         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement