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Search term: MF = 'C_{21}H_{22}N_{2}O_{2}S'
ChemSpider 2D Image | 1-(4-Methylphenyl)-2-({5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)ethanone | C21H22N2O2S

1-(4-Methylphenyl)-2-({5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)ethanone

  • Molecular FormulaC21H22N2O2S
  • Average mass366.477 Da
  • Monoisotopic mass366.140198 Da
  • ChemSpider ID2048426

More details:

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

1-(4-Methylphenyl)-2-({5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-2-({5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)ethanone [ACD/IUPAC Name]
1-(4-Méthylphényl)-2-({5-[4-(2-méthyl-2-propanyl)phényl]-1,3,4-oxadiazol-2-yl}sulfanyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-1,3,4-oxadiazol-2-yl]thio]-1-(4-methylphenyl)- [ACD/Index Name]
2-((5-(4-(TERT-BUTYL)PHENYL)-1,3,4-OXADIAZOL-2-YL)SULFANYL)-1-(4-METHYLPHENYL)-1-ETHANONE
2-({5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-(4-methylphenyl)-1-ethanone
2-{[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methylphenyl)ethan-1-one
477857-34-4 [RN]
MFCD02082769 [MDL number]

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

Bionet1_003919 [DBID]
ZINC04050279 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.3±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 104.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 10991.33
    ACD/KOC (pH 5.5): 27175.19
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10991.33
    ACD/KOC (pH 7.4): 27175.19
    Polar Surface Area: 81 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 302.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.2392
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4506
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0798  (months      )
   Biowin4 (Primary Survey Model) :   3.0748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2380
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8057 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.212E+004
      Log Koc:  4.964 

 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 = 2.349 (BCF = 223.4)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+008  hours   (1.922E+007 days)
    Half-Life from Model Lake : 5.032E+009  hours   (2.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000851        13.7         1000       
   Water     5.97            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

    Click to predict properties on the Chemicalize site


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