ChemSpider 2D Image | N-{4-[(2-Methyl-2-propen-1-yl)oxy]phenyl}cyclohexanecarboxamide | C17H23NO2

N-{4-[(2-Methyl-2-propen-1-yl)oxy]phenyl}cyclohexanecarboxamide

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID12575829

More details:

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

Cyclohexanecarboxamide, N-[4-[(2-methyl-2-propen-1-yl)oxy]phenyl]- [ACD/Index Name]
N-{4-[(2-Methyl-2-propen-1-yl)oxy]phenyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-2-propen-1-yl)oxy]phenyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-2-propén-1-yl)oxy]phényl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
899535-34-3 [RN]
AGN-PC-01BBGW
AKOS000502530
AN-329/43449836
ARONIS013597
cyclohexanecarboxamide, N-[4-[(2-methyl-2-propenyl)oxy]phenyl]-
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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: 463.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.8±24.0 °C
    Index of Refraction: 1.557
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1017.02
    ACD/KOC (pH 5.5): 4945.87
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1017.07
    ACD/KOC (pH 7.4): 4946.07
    Polar Surface Area: 38 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 253.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  1.278
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9595
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4269
   Biowin6 (MITI Non-Linear Model):   0.2463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6967
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8838 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3327
      Log Koc:  3.522 

 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 = 3.029 (BCF = 1070)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.066E+005  hours   (2.944E+004 days)
    Half-Life from Model Lake : 7.709E+006  hours   (3.212E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0111          2.7          1000       
   Water     9.35            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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