ChemSpider 2D Image | N-Cyclohexyl-2-[2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide | C23H37N3O4

N-Cyclohexyl-2-[2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide

  • Molecular FormulaC23H37N3O4
  • Average mass419.558 Da
  • Monoisotopic mass419.278412 Da
  • ChemSpider ID2231787

More details:

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

Acetamide, N-cyclohexyl-2-[2-methoxy-4-[[[3-(4-morpholinyl)propyl]amino]methyl]phenoxy]- [ACD/Index Name]
N-Cyclohexyl-2-[2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[2-méthoxy-4-({[3-(4-morpholinyl)propyl]amino}méthyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
774189-40-1 [RN]
N-cyclohexyl-2-(2-methoxy-4-{[(3-morpholin-4-ylpropyl)amino]methyl}phenoxy)acetamide
N-cyclohexyl-2-[2-methoxy-4-({[3-(morpholin-4-yl)propyl]amino}methyl)phenoxy]acetamide
N-cyclohexyl-2-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]acetamide
N-Cyclohexyl-2-{2-methoxy-4-[(3-morpholin-4-yl-propylamino)-methyl]-phenoxy}-acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 619.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.5±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 117.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -1.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.73
    Polar Surface Area: 72 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 48.9±5.0 dyne/cm
    Molar Volume: 366.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  29.99
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -17.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6230
   Biowin2 (Non-Linear Model)     :   0.4247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8625  (months      )
   Biowin4 (Primary Survey Model) :   3.3476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2880
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8405
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 19.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  8.05E+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 = 311.2089 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.746 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    :  4539
      Log Koc:  3.657 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.911E+015  hours   (4.13E+014 days)
    Half-Life from Model Lake : 1.081E+017  hours   (4.505E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       2.25e-009       0.825        1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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