ChemSpider 2D Image | 2-(Benzylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C17H17NOS

2-(Benzylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC17H17NOS
  • Average mass283.388 Da
  • Monoisotopic mass283.103088 Da
  • ChemSpider ID778242

More details:

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

2-(Benzylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[(phenylmethyl)thio]- [ACD/Index Name]
1-[(benzylthio)acetyl]indoline
1H-indole, 2,3-dihydro-1-[[(phenylmethyl)thio]acetyl]-
1-indolinyl-2-(phenylmethylthio)ethan-1-one
2-(benzylsulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
2-(benzylthio)-1-(indolin-1-yl)ethan-1-one
2-(benzylthio)-1-(indolin-1-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_004385 [DBID]
MLS000535227 [DBID]
SMR000142663 [DBID]
ZINC00465311 [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: 493.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.4±26.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 320.99
    ACD/KOC (pH 5.5): 2166.42
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 321.00
    ACD/KOC (pH 7.4): 2166.50
    Polar Surface Area: 46 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 232.0±3.0 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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-006 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):  8.609
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.162E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0055
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5956
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1712 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.396E+004
      Log Koc:  4.145 

 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 = 2.231 (BCF = 170.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+007  hours   (7.749E+005 days)
    Half-Life from Model Lake : 2.029E+008  hours   (8.453E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.000547        6.72         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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