ChemSpider 2D Image | N-(4-Bromo-2-isopropylphenyl)-2-{[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | C20H20BrN3O2S

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

  • Molecular FormulaC20H20BrN3O2S
  • Average mass446.361 Da
  • Monoisotopic mass445.045959 Da
  • ChemSpider ID881504

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

Acetamide, N-[4-bromo-2-(1-methylethyl)phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
N-(4-Brom-2-isopropylphenyl)-2-{[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2-isopropylphenyl)-2-{[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Bromo-2-isopropylphényl)-2-{[5-(3-méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
665018-70-2 [RN]
AC1LKO8C
AGN-PC-0JZHV9
AKOS003669526
MCULE-3507240905
MolPort-002-831-407
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/42116947 [DBID]
ZINC00687473 [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: 1.648
    Molar Refractivity: 111.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7834.20
    ACD/KOC (pH 5.5): 21326.09
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7833.93
    ACD/KOC (pH 7.4): 21325.37
    Polar Surface Area: 93 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 306.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.35E-011 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):  0.3029
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.2383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8729  (months      )
   Biowin4 (Primary Survey Model) :   3.1186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1829
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9861
 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):  5.8E-009 Pa (4.35E-011 mm Hg)
  Log Koa (Koawin est  ): 18.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  517 
       Octanol/air (Koa) model:  2.93E+005 
   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 =  25.0000 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 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    :  8.695E+004
      Log Koc:  4.939 

 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 = 2.649 (BCF = 446.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.695E+012  hours   (1.123E+011 days)
    Half-Life from Model Lake :  2.94E+013  hours   (1.225E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       7.7e-005        10.3         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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