ChemSpider 2D Image | N-Cyclohexyl-2-(2-ethoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide | C23H31N3O3

N-Cyclohexyl-2-(2-ethoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide

  • Molecular FormulaC23H31N3O3
  • Average mass397.510 Da
  • Monoisotopic mass397.236542 Da
  • ChemSpider ID849344

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

Acetamide, N-cyclohexyl-2-[2-ethoxy-4-[[(2-pyridinylmethyl)amino]methyl]phenoxy]- [ACD/Index Name]
N-Cyclohexyl-2-(2-ethoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-ethoxy-4-{[(2-pyridinylmethyl)amino]methyl}phenoxy)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-éthoxy-4-{[(2-pyridinylméthyl)amino]méthyl}phénoxy)acétamide [French] [ACD/IUPAC Name]
774557-11-8 [RN]
AC1LJTRD
AGN-PC-0JYWCO
AKOS001479387
CHEMBL1623826
HYIWBZBJLBRLLO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42895242 [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: 600.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 7.10
    ACD/KOC (pH 5.5): 67.89
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 81.55
    ACD/KOC (pH 7.4): 779.68
    Polar Surface Area: 72 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 51.5±5.0 dyne/cm
    Molar Volume: 343.9±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  153.4
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1086.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -15.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0315
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9605  (months      )
   Biowin4 (Primary Survey Model) :   3.6584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2029
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1717
 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):  9.24E-008 Pa (6.93E-010 mm Hg)
  Log Koa (Koawin est  ): 18.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  2.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.5582 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.067E+005
      Log Koc:  5.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.658 (BCF = 45.54)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.125E+014  hours   (1.719E+013 days)
    Half-Life from Model Lake :   4.5E+015  hours   (1.875E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.95e-008       1.58         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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