ChemSpider 2D Image | N-Cyclohexyl-2-(3,4-dimethylphenoxy)-N-methylacetamide | C17H25NO2

N-Cyclohexyl-2-(3,4-dimethylphenoxy)-N-methylacetamide

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID2257684

More details:

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

Acetamide, N-cyclohexyl-2-(3,4-dimethylphenoxy)-N-methyl- [ACD/Index Name]
N-Cyclohexyl-2-(3,4-dimethylphenoxy)-N-methylacetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,4-dimethylphenoxy)-N-methylacetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,4-diméthylphénoxy)-N-méthylacétamide [French] [ACD/IUPAC Name]
2-(3,4-dimethylphenoxy)-N-cyclohexyl-N-methylacetamide
821015-40-1 [RN]
AC1MGGL3
AGN-PC-0KNEVM
AKOS000499079
ARONIS010046
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 435.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±22.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 468.20
    ACD/KOC (pH 5.5): 2838.55
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 468.20
    ACD/KOC (pH 7.4): 2838.56
    Polar Surface Area: 30 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 41.1±5.0 dyne/cm
    Molar Volume: 261.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 1.71E-005 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):  5.153
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.423E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.3232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1978
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0192 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2062
      Log Koc:  3.314 

 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 = 2.473 (BCF = 297.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.655E+005  hours   (1.106E+004 days)
    Half-Life from Model Lake : 2.896E+006  hours   (1.207E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0215          2.38         1000       
   Water     12.1            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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