ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N-cyclohexylacetamide | C16H22ClNO2

2-(4-Chloro-3,5-dimethylphenoxy)-N-cyclohexylacetamide

  • Molecular FormulaC16H22ClNO2
  • Average mass295.804 Da
  • Monoisotopic mass295.133911 Da
  • ChemSpider ID707299

More details:

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

2-(4-Chlor-3,5-dimethylphenoxy)-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N-cyclohexylacetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-cyclohexyl- [ACD/Index Name]
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-cyclohexyl-acetamide
332942-68-4 [RN]
37815-45-5 [RN]

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

BAS 01927478 [DBID]
ZINC00318846 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 492.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.8±25.4 °C
    Index of Refraction: 1.546
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 946.80
    ACD/KOC (pH 5.5): 4699.00
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 946.80
    ACD/KOC (pH 7.4): 4699.00
    Polar Surface Area: 38 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 43.6±5.0 dyne/cm
    Molar Volume: 256.9±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  0.643
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8757
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.4011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4200
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4251
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 12.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9337 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2689
      Log Koc:  3.430 

 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 = 3.182 (BCF = 1520)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.187E+005  hours   (3.411E+004 days)
    Half-Life from Model Lake : 8.931E+006  hours   (3.721E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00795         3.57         1000       
   Water     6.29            1.44e+003    1000       
   Soil      72.8            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement