ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide | C18H24ClNO2

2-(4-Chloro-3,5-dimethylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide

  • Molecular FormulaC18H24ClNO2
  • Average mass321.842 Da
  • Monoisotopic mass321.149567 Da
  • ChemSpider ID727967

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

2-(4-Chlor-3,5-dimethylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide [ACD/IUPAC Name]
2-(4-Chloro-3,5-diméthylphénoxy)-N-[2-(1-cyclohexén-1-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-cyclohex-1-en-1-ylethyl)acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-cyclohex-1-enylethyl)acetamide
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-(2-cyclohex-1-enyl-ethyl)-acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
650614-36-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41876939 [DBID]
ZINC00359093 [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: 517.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 267.0±30.1 °C
    Index of Refraction: 1.541
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3802.81
    ACD/KOC (pH 5.5): 12712.57
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3802.82
    ACD/KOC (pH 7.4): 12712.57
    Polar Surface Area: 38 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 287.2±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.07751
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -7.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8633
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0193  (months      )
   Biowin4 (Primary Survey Model) :   3.3635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.1600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3661
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  2.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.7175 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.561E+004
      Log Koc:  4.659 

 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 = 3.872 (BCF = 7454)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.648E+005  hours   (1.937E+004 days)
    Half-Life from Model Lake :  5.07E+006  hours   (2.113E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00505         0.465        1000       
   Water     3.13            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

    Click to predict properties on the Chemicalize site


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