ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-cyclohexyl-N-ethylacetamide | C16H22ClNO2

2-(4-Chlorophenoxy)-N-cyclohexyl-N-ethylacetamide

  • Molecular FormulaC16H22ClNO2
  • Average mass295.804 Da
  • Monoisotopic mass295.133911 Da
  • ChemSpider ID707501

More details:

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

2-(4-Chlorophenoxy)-N-cyclohexyl-N-ethylacetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-cyclohexyl-N-éthylacétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-cyclohexyl-N-ethylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-cyclohexyl-N-ethyl- [ACD/Index Name]
2-(4-Chloro-phenoxy)-N-cyclohexyl-N-ethyl-acetamide
MFCD03348230

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

ZINC00319137 [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: 436.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 218.0±24.0 °C
Index of Refraction: 1.548
Molar Refractivity: 81.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.48
ACD/KOC (pH 5.5): 2302.45
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.48
ACD/KOC (pH 7.4): 2302.45
Polar Surface Area: 30 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 256.7±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  3.627
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.574E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4033
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9260
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.0294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6471 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2410
      Log Koc:  3.382 

 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 = 2.504 (BCF = 319.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+005  hours   (1.422E+004 days)
    Half-Life from Model Lake : 3.724E+006  hours   (1.552E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0132          5.28         1000       
   Water     8.73            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.86            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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