ChemSpider 2D Image | 2-Ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C22H28N2O4

2-Ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID2413854

More details:

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

1H-Indole-2-carboxylic acid, 6-[4-(dimethylamino)phenyl]-4,5,6,7-tetrahydro-3-methyl-4-oxo-, 2-ethoxyethyl ester [ACD/Index Name]
2-Ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
2-Ethoxyethyl-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
6-[4-(Diméthylamino)phényl]-3-méthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2-carboxylate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
2-ethoxyethyl 6-(4-(dimethylamino)phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-5,6,7-trihydroindole-2-carboxylate
6-(4-Dimethylamino-phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid 2-ethoxy-ethyl ester
MFCD06752718

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

BAS 12519665 [DBID]
MLS000116520 [DBID]
SMR000093490 [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: 561.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.5±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 618.43
    ACD/KOC (pH 5.5): 2994.41
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1024.13
    ACD/KOC (pH 7.4): 4958.76
    Polar Surface Area: 72 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 323.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  1.796
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -13.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3569
   Biowin2 (Non-Linear Model)     :   0.0603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9792  (months      )
   Biowin4 (Primary Survey Model) :   2.9964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1245
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9535
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 16.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.0015 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  815.8
      Log Koc:  2.912 

 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 = 1.460 (BCF = 28.86)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.712E+011  hours   (2.38E+010 days)
    Half-Life from Model Lake : 6.231E+012  hours   (2.596E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       6.64e-007       1.12         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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