ChemSpider 2D Image | 5-Methyl 2-[2-(methylsulfanyl)ethyl] 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate | C16H21NO5S

5-Methyl 2-[2-(methylsulfanyl)ethyl] 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate

  • Molecular FormulaC16H21NO5S
  • Average mass339.407 Da
  • Monoisotopic mass339.114044 Da
  • ChemSpider ID2413859

More details:

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

1H-Indole-2,5-dicarboxylic acid, 4,5,6,7-tetrahydro-3,6-dimethyl-4-oxo-, 5-methyl 2-[2-(methylthio)ethyl] ester [ACD/Index Name]
3,6-Diméthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2,5-dicarboxylate de 5-méthyle et de 2-[2-(méthylsulfanyl)éthyle] [French] [ACD/IUPAC Name]
5-Methyl 2-[2-(methylsulfanyl)ethyl] 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate [ACD/IUPAC Name]
5-Methyl-2-[2-(methylsulfanyl)ethyl]-3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2,5-dicarboxylat [German] [ACD/IUPAC Name]
3,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylic acid 5-methyl ester 2-(2-methylsulfanyl-ethyl) ester
5-methyl 2-(2-(methylthio)ethyl) 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate
5-methyl 2-[2-(methylthio)ethyl] 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate
847465-35-4 [RN]
MFCD06752724

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

BAS 12519688 [DBID]
MLS000116525 [DBID]
SMR000093495 [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: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.07
    ACD/KOC (pH 5.5): 1415.11
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.90
    ACD/KOC (pH 7.4): 1413.74
    Polar Surface Area: 111 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 269.8±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-007  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  201.4
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9958
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6183
   Biowin6 (MITI Non-Linear Model):   0.3305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3010
 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):  0.000885 Pa (6.64E-006 mm Hg)
  Log Koa (Koawin est  ): 15.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0904 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.1
      Log Koc:  2.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.199  days   
  Kb Half-Life at pH 7:       2.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.699 (BCF = 5.002)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.724E+012  hours   (1.135E+011 days)
    Half-Life from Model Lake : 2.971E+013  hours   (1.238E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.64e-009       10.2         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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