ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-phenylethoxy)benzamide | C23H27NO2

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-phenylethoxy)benzamide

  • Molecular FormulaC23H27NO2
  • Average mass349.466 Da
  • Monoisotopic mass349.204193 Da
  • ChemSpider ID4137794

More details:

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

Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-(2-phenylethoxy)- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-phenylethoxy)benzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-(2-phenylethoxy)benzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-(2-phényléthoxy)benzamide [French] [ACD/IUPAC Name]
881584-46-9 [RN]
MFCD07158012
N-(2-cyclohex-1-en-1-ylethyl)-4-(2-phenylethoxy)benzamide
N-(2-cyclohex-1-enylethyl)[4-(2-phenylethoxy)phenyl]carboxamide
N-(2-Cyclohex-1-enyl-ethyl)-4-phenethyloxy-benzamide
N-[2-(1-cyclohexen-1-yl)ethyl]-4-(phenethyloxy)benzamide
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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: 553.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.3±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5358.95
    ACD/KOC (pH 5.5): 16250.54
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5358.95
    ACD/KOC (pH 7.4): 16250.54
    Polar Surface Area: 38 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 321.3±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  0.01306
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1060
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2459
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7919
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1075 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+005
      Log Koc:  5.467 

 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 = 4.421 (BCF = 2.635e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+007  hours   (4.428E+005 days)
    Half-Life from Model Lake : 1.159E+008  hours   (4.83E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.00647         0.476        1000       
   Water     2.38            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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