ChemSpider 2D Image | 2-{4-[(Benzylamino)methyl]-2-ethoxyphenoxy}-N-cyclohexylacetamide | C24H32N2O3

2-{4-[(Benzylamino)methyl]-2-ethoxyphenoxy}-N-cyclohexylacetamide

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID878253

More details:






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

2-{4-[(Benzylamino)methyl]-2-ethoxyphenoxy}-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-{4-[(Benzylamino)methyl]-2-ethoxyphenoxy}-N-cyclohexylacetamide [ACD/IUPAC Name]
2-{4-[(Benzylamino)méthyl]-2-éthoxyphénoxy}-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
Acetamide, N-cyclohexyl-2-[2-ethoxy-4-[[(phenylmethyl)amino]methyl]phenoxy]- [ACD/Index Name]
2-[4-(Benzylamino-methyl)-2-ethoxy-phenoxy]-N-cyclohexyl-acetamide
2-[4-[(benzylamino)methyl]-2-ethoxyphenoxy]-N-cyclohexylacetamide
774190-40-8 [RN]
AC1LKFPU
AGN-PC-0JZFPL
AKOS001477950
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42162839 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.44
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 48.61
ACD/KOC (pH 7.4): 315.91
Polar Surface Area: 60 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 351.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-012  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  0.3739
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3147
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2475
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3466
 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):  1.28E-007 Pa (9.57E-010 mm Hg)
  Log Koa (Koawin est  ): 17.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  1.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4838 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 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 = 2.848 (BCF = 704.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+011  hours   (2.249E+010 days)
    Half-Life from Model Lake : 5.888E+012  hours   (2.453E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.38e-005       1.54         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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