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ChemSpider 2D Image | 2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C19H17N3O2S

2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID1613267

More details:






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

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

MLS000091199 [DBID]
SMR000025761 [DBID]
ZINC02720430 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.0±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.34
ACD/KOC (pH 5.5): 962.57
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.35
ACD/KOC (pH 7.4): 962.59
Polar Surface Area: 85 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 257.3±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  26.02
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.472E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0278
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2407  (months      )
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1750
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7101
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1200 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.036E+004
      Log Koc:  4.482 

 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 = 1.435 (BCF = 27.24)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+011  hours   (7.364E+009 days)
    Half-Life from Model Lake : 1.928E+012  hours   (8.034E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       6.12e-006       7.52         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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