ChemSpider 2D Image | 1-(3-{[3-(Ethoxycarbonyl)-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl]oxy}-2-hydroxypropyl)-4-methylpiperidinium | C28H37N2O4

1-(3-{[3-(Ethoxycarbonyl)-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl]oxy}-2-hydroxypropyl)-4-methylpiperidinium

  • Molecular FormulaC28H37N2O4
  • Average mass465.604 Da
  • Monoisotopic mass465.274780 Da
  • ChemSpider ID3406720

  • Charge - Charge

More details:

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

1-(3-{[3-(Ethoxycarbonyl)-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl]oxy}-2-hydroxypropyl)-4-methylpiperidinium [ACD/IUPAC Name]
1-(3-{[3-(Ethoxycarbonyl)-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl]oxy}-2-hydroxypropyl)-4-methylpiperidinium [German] [ACD/IUPAC Name]
1-(3-{[3-(Éthoxycarbonyl)-2-méthyl-1-(4-méthylphényl)-1H-indol-5-yl]oxy}-2-hydroxypropyl)-4-méthylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[3-[[3-(ethoxycarbonyl)-2-methyl-1-(4-methylphenyl)-1H-indol-5-yl]oxy]-2-hydroxypropyl]-4-methyl- [ACD/Index Name]

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

Density:
Boiling Point: 588.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 309.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 21.60
ACD/KOC (pH 5.5): 49.33
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 769.10
ACD/KOC (pH 7.4): 1756.47
Polar Surface Area: 65 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-016  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.151
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76034 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 :   8.68E-020  atm-m3/mole
   Group Method:   7.56E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -17.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8953
   Biowin2 (Non-Linear Model)     :   0.9420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0100  (months      )
   Biowin4 (Primary Survey Model) :   3.1879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2754
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8553
 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):  3.65E-011 Pa (2.74E-013 mm Hg)
  Log Koa (Koawin est  ): 23.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+004 
       Octanol/air (Koa) model:  3.89E+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 = 327.4870 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.516 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    :  3.036E+005
      Log Koc:  5.482 

 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 = 3.077 (BCF = 1193)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.669E+014  hours   (6.955E+012 days)
    Half-Life from Model Lake : 1.821E+015  hours   (7.588E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00012         0.784        1000       
   Water     3.12            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 4.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement