ChemSpider 2D Image | 1-(2,3-Dihydro-indol-1-yl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone | C19H17N3O2S

1-(2,3-Dihydro-indol-1-yl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID985282

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

1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-méthylphényl)-1,3,4-oxadiazol-2-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-(2,3-Dihydro-indol-1-yl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1-({[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)indoline
1-(2,3-dihydro-1H-indol-1-yl)-2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
1-(indolin-1-yl)-2-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thio)ethan-1-one
1-(indolin-1-yl)-2-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03574570 [DBID]
EU-0058584 [DBID]
NCGC00107062-01 [DBID]
ZINC00917092 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 593.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.8±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.43
ACD/KOC (pH 5.5): 1584.96
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.43
ACD/KOC (pH 7.4): 1585.00
Polar Surface Area: 85 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 256.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  23.3
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -12.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8997
   Biowin2 (Non-Linear Model)     :   0.8658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2187  (months      )
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0861
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0828
 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):  4.13E-007 Pa (3.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26 
       Octanol/air (Koa) model:  687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6293 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.721E+004
      Log Koc:  4.435 

 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 = 1.478 (BCF = 30.09)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.857E+011  hours   (7.738E+009 days)
    Half-Life from Model Lake : 2.026E+012  hours   (8.442E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.36e-005       7.87         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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