ChemSpider 2D Image | 4-[2-({7-[2-(Methoxycarbonyl)-1H-indol-1-yl]heptyl}oxy)-2-oxoethyl]-N,N,N-trimethylanilinium | C28H37N2O4

4-[2-({7-[2-(Methoxycarbonyl)-1H-indol-1-yl]heptyl}oxy)-2-oxoethyl]-N,N,N-trimethylanilinium

  • Molecular FormulaC28H37N2O4
  • Average mass465.604 Da
  • Monoisotopic mass465.274780 Da
  • ChemSpider ID8087985

  • Charge - Charge

More details:

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

4-[2-({7-[2-(Methoxycarbonyl)-1H-indol-1-yl]heptyl}oxy)-2-oxoethyl]-N,N,N-trimethylanilinium [German] [ACD/IUPAC Name]
4-[2-({7-[2-(Methoxycarbonyl)-1H-indol-1-yl]heptyl}oxy)-2-oxoethyl]-N,N,N-trimethylanilinium [ACD/IUPAC Name]
4-[2-({7-[2-(Méthoxycarbonyl)-1H-indol-1-yl]heptyl}oxy)-2-oxoéthyl]-N,N,N-triméthylanilinium [French] [ACD/IUPAC Name]
Benzenaminium, 4-[2-[[7-[2-(methoxycarbonyl)-1H-indol-1-yl]heptyl]oxy]-2-oxoethyl]-N,N,N-trimethyl- [ACD/Index Name]
CHEMBL116987

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 133.90
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.57
ACD/KOC (pH 7.4): 133.90
Polar Surface Area: 58 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-016  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  11.14
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -17.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9289
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3749
 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):  3.87E-011 Pa (2.9E-013 mm Hg)
  Log Koa (Koawin est  ): 20.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+004 
       Octanol/air (Koa) model:  5.65E+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 =  64.5219 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   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    :  3.297E+005
      Log Koc:  5.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.119E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.860  days   
  Kb Half-Life at pH 7:       1.037  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.074E+016  hours   (2.114E+015 days)
    Half-Life from Model Lake : 5.535E+017  hours   (2.306E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.49e-006       3.98         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement