ChemSpider 2D Image | Ethyl 3-({[4-(2,3-dimethylphenyl)-1-piperazinyl]acetyl}amino)-5-ethoxy-1H-indole-2-carboxylate | C27H34N4O4

Ethyl 3-({[4-(2,3-dimethylphenyl)-1-piperazinyl]acetyl}amino)-5-ethoxy-1H-indole-2-carboxylate

  • Molecular FormulaC27H34N4O4
  • Average mass478.583 Da
  • Monoisotopic mass478.257996 Da
  • ChemSpider ID4214321

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]acetyl]amino]-5-ethoxy-, ethyl ester [ACD/Index Name]
3-({2-[4-(2,3-Diméthylphényl)-1-pipérazinyl]acétyl}amino)-5-éthoxy-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-({[4-(2,3-dimethylphenyl)-1-piperazinyl]acetyl}amino)-5-ethoxy-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-({[4-(2,3-dimethylphenyl)-1-piperazinyl]acetyl}amino)-5-ethoxy-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
861639-28-3 [RN]
ethyl 3-({[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl}amino)-5-ethoxy-1H-indole-2-carboxylate
ethyl 3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 721.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 390.0±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 138.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 261.92
    ACD/KOC (pH 5.5): 875.59
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3228.85
    ACD/KOC (pH 7.4): 10794.21
    Polar Surface Area: 87 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 391.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-016  (Modified Grain method)
    Subcooled liquid VP: 8.06E-013 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):  0.1473
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.886 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 :   5.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -18.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5101  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4090
 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):  1.07E-010 Pa (8.06E-013 mm Hg)
  Log Koa (Koawin est  ): 23.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+004 
       Octanol/air (Koa) model:  3.24E+010 
   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 = 523.3578 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.715 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    :  2.825E+005
      Log Koc:  5.451 

 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 = 2.748 (BCF = 559.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.291E+017  hours   (9.547E+015 days)
    Half-Life from Model Lake :   2.5E+018  hours   (1.042E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       2.14e-008       0.491        1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

    Click to predict properties on the Chemicalize site


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