ChemSpider 2D Image | N-Cyclohexyl-N-methyl-2-(2-phenoxyethoxy)benzamide | C22H27NO3

N-Cyclohexyl-N-methyl-2-(2-phenoxyethoxy)benzamide

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID4135781

More details:

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

Benzamide, N-cyclohexyl-N-methyl-2-(2-phenoxyethoxy)- [ACD/Index Name]
N-Cyclohexyl-N-methyl-2-(2-phenoxyethoxy)benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-2-(2-phenoxyethoxy)benzamide [ACD/IUPAC Name]
N-Cyclohexyl-N-méthyl-2-(2-phénoxyéthoxy)benzamide [French] [ACD/IUPAC Name]
MFCD07143275
N-cyclohexyl-N-methyl[2-(2-phenoxyethoxy)phenyl]carboxamide
N-Cyclohexyl-N-methyl-2-(2-phenoxy-ethoxy)-benzamide

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

ZINC08158208 [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: 534.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±25.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1739.28
    ACD/KOC (pH 5.5): 7261.96
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1739.28
    ACD/KOC (pH 7.4): 7261.96
    Polar Surface Area: 39 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 310.5±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.4594
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1813
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.2434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6047
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7790 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9387
      Log Koc:  3.973 

 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 = 3.005 (BCF = 1011)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+008  hours   (6.96E+006 days)
    Half-Life from Model Lake : 1.822E+009  hours   (7.592E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000376        2.86         1000       
   Water     9               900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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