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

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

  • Molecular FormulaC28H37N2O4
  • Average mass465.604 Da
  • Monoisotopic mass465.274780 Da
  • ChemSpider ID3582801

  • Charge - Charge

More details:

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

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

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

Density:
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 21.58
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 68.79
ACD/KOC (pH 7.4): 176.75
Polar Surface Area: 77 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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.08709
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1036 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 :   5.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -17.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2543
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4128
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6436
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 23.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  1.22E+011 
   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 = 331.5515 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.227 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    :  9.228E+004
      Log Koc:  4.965 

 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 = 3.292 (BCF = 1960)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.404E+016  hours   (1.002E+015 days)
    Half-Life from Model Lake : 2.622E+017  hours   (1.093E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       2.17e-006       0.774        1000       
   Water     3.17            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  48.6            8.1e+003     0          
     Persistence Time: 3.41e+003 hr

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