ChemSpider 2D Image | N,N-Dicyclohexyl-2-(2-methoxyphenoxy)acetamide | C21H31NO3

N,N-Dicyclohexyl-2-(2-methoxyphenoxy)acetamide

  • Molecular FormulaC21H31NO3
  • Average mass345.476 Da
  • Monoisotopic mass345.230408 Da
  • ChemSpider ID626286

More details:

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

Acetamide, N,N-dicyclohexyl-2-(2-methoxyphenoxy)- [ACD/Index Name]
N,N-Dicyclohexyl-2-(2-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N,N-Dicyclohexyl-2-(2-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N,N-Dicyclohexyl-2-(2-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
302550-02-3 [RN]

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

EU-0070386 [DBID]
ZINC00116356 [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: 494.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.6±24.0 °C
Index of Refraction: 1.546
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.18
ACD/KOC (pH 5.5): 4492.50
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.18
ACD/KOC (pH 7.4): 4492.51
Polar Surface Area: 39 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 314.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.4668
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5063
   Biowin6 (MITI Non-Linear Model):   0.2930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9323
 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):  6.29E-005 Pa (4.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9015 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2617
      Log Koc:  3.418 

 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 = 3.042 (BCF = 1101)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+006  hours   (1.404E+005 days)
    Half-Life from Model Lake : 3.676E+007  hours   (1.531E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00622         3.34         1000       
   Water     9               900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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