ChemSpider 2D Image | Ethyl 3-[(N-cyclohexyl-N-methylglycyl)amino]-5,6-dimethoxy-1H-indole-2-carboxylate | C22H31N3O5

Ethyl 3-[(N-cyclohexyl-N-methylglycyl)amino]-5,6-dimethoxy-1H-indole-2-carboxylate

  • Molecular FormulaC22H31N3O5
  • Average mass417.499 Da
  • Monoisotopic mass417.226379 Da
  • ChemSpider ID577336

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-(cyclohexylmethylamino)acetyl]amino]-5,6-dimethoxy-, ethyl ester [ACD/Index Name]
3-[(N-Cyclohexyl-N-méthylglycyl)amino]-5,6-diméthoxy-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[(N-cyclohexyl-N-methylglycyl)amino]-5,6-dimethoxy-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-[(N-cyclohexyl-N-methylglycyl)amino]-5,6-dimethoxy-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
844862-77-7 [RN]
ethyl 3-(2-(cyclohexyl(methyl)amino)acetamido)-5,6-dimethoxy-1H-indole-2-carboxylate

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

MLS000040661 [DBID]
SMR000044594 [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: 632.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.5±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 114.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 2.86
    ACD/KOC (pH 5.5): 26.62
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 71.10
    ACD/KOC (pH 7.4): 661.96
    Polar Surface Area: 93 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 338.6±5.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  6.426
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -16.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9915  (months      )
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2965
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.4613 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.726 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6988
      Log Koc:  3.844 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.617 (BCF = 41.36)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+015  hours   (9.129E+013 days)
    Half-Life from Model Lake :  2.39E+016  hours   (9.959E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       4.26e-008       0.824        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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