ChemSpider 2D Image | 1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone | C20H19N3O3S

1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

  • Molecular FormulaC20H19N3O3S
  • Average mass381.448 Da
  • Monoisotopic mass381.114716 Da
  • ChemSpider ID993507

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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-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-{[5-(4-méthoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
1-({[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)indoline
1-(2,3-dihydro-1H-indol-1-yl)-2-({5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)ethan-1-one
1-(2,3-dihydroindol-1-yl)-2-({5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)ethanone
1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
1-(2,3-Dihydro-indol-1-yl)-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
4-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]phenyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00931312 [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: 636.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.4±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 103.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.88
    ACD/KOC (pH 5.5): 1012.28
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.88
    ACD/KOC (pH 7.4): 1012.30
    Polar Surface Area: 94 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 70.0±5.0 dyne/cm
    Molar Volume: 279.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  14.56
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0173
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0942  (months      )
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0769
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7344
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 16.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3032 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.161E+004
      Log Koc:  4.335 

 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 = 1.498 (BCF = 31.44)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+012  hours   (1.298E+011 days)
    Half-Life from Model Lake : 3.399E+013  hours   (1.416E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.51e-006       4.56         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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