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ChemSpider 2D Image | N,N-dicyclohexyl-2-(4-ethoxyphenoxy)acetamide | C22H33NO3

N,N-dicyclohexyl-2-(4-ethoxyphenoxy)acetamide

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID1008023

More details:

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

N,N-dicyclohexyl-2-(4-ethoxyphenoxy)acetamide

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

ZINC00957089 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.2±25.4 °C
Index of Refraction: 1.543
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2553.17
ACD/KOC (pH 5.5): 9558.37
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2553.17
ACD/KOC (pH 7.4): 9558.37
Polar Surface Area: 39 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 330.5±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  0.05291
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -7.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2342  (months      )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5140
   Biowin6 (MITI Non-Linear Model):   0.2981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9063
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2453 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4729
      Log Koc:  3.675 

 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 = 3.818 (BCF = 6577)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+006  hours   (1.078E+005 days)
    Half-Life from Model Lake : 2.823E+007  hours   (1.176E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00541         3.12         1000       
   Water     2.84            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.4            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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