ChemSpider 2D Image | 2-(4-Cyclohexylphenoxy)-N-[2-(2-methylphenoxy)ethyl]acetamide | C23H29NO3

2-(4-Cyclohexylphenoxy)-N-[2-(2-methylphenoxy)ethyl]acetamide

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID1718807

More details:

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

2-(4-Cyclohexylphenoxy)-N-[2-(2-methylphenoxy)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenoxy)-N-[2-(2-methylphenoxy)ethyl]acetamide [ACD/IUPAC Name]
2-(4-Cyclohexylphénoxy)-N-[2-(2-méthylphénoxy)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-cyclohexylphenoxy)-N-[2-(2-methylphenoxy)ethyl]- [ACD/Index Name]
312288-71-4 [RN]
MFCD01204573

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

A1806/0076333 [DBID]
EU-0085045 [DBID]
ZINC03002907 [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: 583.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.6±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4802.62
    ACD/KOC (pH 5.5): 15024.33
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4802.62
    ACD/KOC (pH 7.4): 15024.33
    Polar Surface Area: 48 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 334.8±3.0 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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-011  (Modified Grain method)
    Subcooled liquid VP: 6.83E-009 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):  0.02828
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.703E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1559
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4803
   Biowin6 (MITI Non-Linear Model):   0.3658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1144
 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):  9.11E-007 Pa (6.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29 
       Octanol/air (Koa) model:  847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5583 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.699E+005
      Log Koc:  5.431 

 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 = 4.020 (BCF = 1.046e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+008  hours   (4.887E+006 days)
    Half-Life from Model Lake : 1.279E+009  hours   (5.331E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00398         2.77         1000       
   Water     2.18            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.19e+003 hr

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