ChemSpider 2D Image | N-Cyclohexyl-2-[2-ethoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide | C24H39N3O4

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

  • Molecular FormulaC24H39N3O4
  • Average mass433.584 Da
  • Monoisotopic mass433.294067 Da
  • ChemSpider ID2236712

More details:

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

Acetamide, N-cyclohexyl-2-[2-ethoxy-4-[[[3-(4-morpholinyl)propyl]amino]methyl]phenoxy]- [ACD/Index Name]
N-Cyclohexyl-2-[2-ethoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[2-ethoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[2-éthoxy-4-({[3-(4-morpholinyl)propyl]amino}méthyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
774546-16-6 [RN]
AC1MGO9H
AGN-PC-0KN3YA
AKOS001477951
MCULE-3022032338
MKYVGUHZQZBZDU-UHFFFAOYSA-N
More...

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

AN-465/42162872 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 628.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.7±31.5 °C
    Index of Refraction: 1.553
    Molar Refractivity: 122.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 1.08
    ACD/KOC (pH 7.4): 12.14
    Polar Surface Area: 72 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 382.7±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  9.328
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7465.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.596E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -17.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6163
   Biowin2 (Non-Linear Model)     :   0.3769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8315  (months      )
   Biowin4 (Primary Survey Model) :   3.3274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2956
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8145
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 19.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  1.88E+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 = 316.5527 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.328 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    :  8372
      Log Koc:  3.923 

 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 = 1.380 (BCF = 23.98)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.62E+015  hours   (3.175E+014 days)
    Half-Life from Model Lake : 8.312E+016  hours   (3.464E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.12e-009       0.811        1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement