ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2-phenoxyacetamide | C16H21NO2

N-[2-(1-Cyclohexen-1-yl)ethyl]-2-phenoxyacetamide

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID838790

More details:

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

Acetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-2-phenoxy- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
349621-44-9 [RN]
MFCD01971335
N-(2-cyclohex-1-enylethyl)-2-phenoxyacetamide
N-(2-Cyclohex-1-enyl-ethyl)-2-phenoxy-acetamide
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-phenoxyacetamide
N-[2-(CYCLOHEXEN-1-YL)ETHYL]-2-PHENOXYACETAMIDE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 460.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.2±26.8 °C
    Index of Refraction: 1.537
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 413.19
    ACD/KOC (pH 5.5): 2595.64
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 413.19
    ACD/KOC (pH 7.4): 2595.64
    Polar Surface Area: 38 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 242.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  5.442
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0942
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5369
   Biowin6 (MITI Non-Linear Model):   0.5277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2884
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  0.0381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1598 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 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): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 2.533 (BCF = 341.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.772E+005  hours   (1.571E+004 days)
    Half-Life from Model Lake : 4.115E+006  hours   (1.714E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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          0.484        1000       
   Water     13.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  5.2             8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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