ChemSpider 2D Image | 2-Methoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C19H20ClNO4

2-Methoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC19H20ClNO4
  • Average mass361.819 Da
  • Monoisotopic mass361.108093 Da
  • ChemSpider ID12548019

More details:

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

1H-Indole-2-carboxylic acid, 6-(2-chlorophenyl)-4,5,6,7-tetrahydro-3-methyl-4-oxo-, 2-methoxyethyl ester [ACD/Index Name]
2-Methoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-(2-chlorphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
6-(2-Chlorophényl)-3-méthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
2-methoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-5,6,7-trihydroindole-2-carboxylate
6-(2-Chloro-phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid 2-methoxy-ethyl ester
847482-14-8 [RN]
MFCD06651825

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 513.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 968.42
    ACD/KOC (pH 5.5): 4775.56
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 968.42
    ACD/KOC (pH 7.4): 4775.56
    Polar Surface Area: 68 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 280.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  2.591
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3905
   Biowin2 (Non-Linear Model)     :   0.0983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0775  (months      )
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1477
 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):  1.19E-005 Pa (8.94E-008 mm Hg)
  Log Koa (Koawin est  ): 15.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8111 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1570
      Log Koc:  3.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.442 (BCF = 27.65)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+010  hours   (6.582E+008 days)
    Half-Life from Model Lake : 1.723E+011  hours   (7.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       4.75e-006       2.8          1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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