ChemSpider 2D Image | 2-[(1-Ethyl-1H-indol-3-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide | C17H22N2O2S

2-[(1-Ethyl-1H-indol-3-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC17H22N2O2S
  • Average mass318.434 Da
  • Monoisotopic mass318.140198 Da
  • ChemSpider ID3306475

More details:

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

2-[(1-Ethyl-1H-indol-3-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Ethyl-1H-indol-3-yl)sulfanyl]-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-[(1-Éthyl-1H-indol-3-yl)sulfanyl]-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1-ethyl-1H-indol-3-yl)thio]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-((1-ethyl-1H-indol-3-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
2-(1-ethylindol-3-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide
862825-65-8 [RN]

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

MLS000101716 [DBID]
SMR000017531 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 558.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.6±24.6 °C
    Index of Refraction: 1.629
    Molar Refractivity: 90.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.86
    ACD/KOC (pH 5.5): 1038.20
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.86
    ACD/KOC (pH 7.4): 1038.20
    Polar Surface Area: 69 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 253.7±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-008 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):  48.52
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4587
   Biowin2 (Non-Linear Model)     :   0.0952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1543
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7884
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  7.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.1964 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423E+004
      Log Koc:  4.153 

 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 = 1.369 (BCF = 23.4)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+012  hours   (1.173E+011 days)
    Half-Life from Model Lake : 3.072E+013  hours   (1.28E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.44e-007       1.09         1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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