ChemSpider 2D Image | N-[2-(4-Cyclohexylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide | C26H33NO4

N-[2-(4-Cyclohexylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID2914993

More details:

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

1,3-Dioxane-5-carboxamide, N-[2-(4-cyclohexylphenoxy)ethyl]-5-methyl-2-phenyl- [ACD/Index Name]
N-[2-(4-Cyclohexylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-dioxan-5-carboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Cyclohexylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide [ACD/IUPAC Name]
N-[2-(4-Cyclohexylphénoxy)éthyl]-5-méthyl-2-phényl-1,3-dioxane-5-carboxamide [French] [ACD/IUPAC Name]
670230-51-0 [RN]
AC1MVFLX
AGN-PC-0KYJBA
AKOS003294166
MFCD03197289
MolPort-001-537-696
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479395 [DBID]
ZINC04649508 [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: 629.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.7±31.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3430.14
    ACD/KOC (pH 5.5): 11807.86
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3430.15
    ACD/KOC (pH 7.4): 11807.86
    Polar Surface Area: 57 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 377.3±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 4.01E-010 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):  0.07631
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1921
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8685  (months      )
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1363
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9592
 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):  5.35E-008 Pa (4.01E-010 mm Hg)
  Log Koa (Koawin est  ): 17.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.1 
       Octanol/air (Koa) model:  8.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4848 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 3.318 (BCF = 2082)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.877E+010  hours   (4.115E+009 days)
    Half-Life from Model Lake : 1.077E+012  hours   (4.489E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000159        2.17         1000       
   Water     5.26            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


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