ChemSpider 2D Image | 2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone | C23H21N3O2S

2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

  • Molecular FormulaC23H21N3O2S
  • Average mass403.497 Da
  • Monoisotopic mass403.135437 Da
  • ChemSpider ID1076713

More details:

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

2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone [ACD/IUPAC Name]
2-{[5-(4-Méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1,2,3,4-tétrahydro-9H-carbazol-9-yl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)ethan-1-one
Ethanone, 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)- [ACD/Index Name]
1-(1,2,3,4-Tetrahydro-carbazol-9-yl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
1H-carbazole, 2,3,4,9-tetrahydro-9-[[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]acetyl]-
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
2-[5-(4-methylphenyl)(1,3,4-oxadiazol-2-ylthio)]-1-(5,6,7,8,9-pentahydro-4aH-carbazol-9-yl)ethan-1-one
More...

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

ChemDiv1_008816 [DBID]
MLS000534330 [DBID]
SMR000141767 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 594.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.1±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 115.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11916.42
    ACD/KOC (pH 5.5): 28793.43
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11916.42
    ACD/KOC (pH 7.4): 28793.43
    Polar Surface Area: 86 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 297.7±7.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.1126
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -11.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7195
   Biowin2 (Non-Linear Model)     :   0.2710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0829  (months      )
   Biowin4 (Primary Survey Model) :   3.0600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4036
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7567
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  2.45E+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 = 218.8760 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  1.025E+006
      Log Koc:  6.011 

 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 = 3.279 (BCF = 1901)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.249E+010  hours   (1.354E+009 days)
    Half-Life from Model Lake : 3.544E+011  hours   (1.477E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00151         1.17         1000       
   Water     5.61            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement