ChemSpider 2D Image | N-Cyclohexyl-2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide | C24H27N3O4

N-Cyclohexyl-2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID1056994

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

Acetamide, N-cyclohexyl-2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]- [ACD/Index Name]
N-Cyclohexyl-2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-méthoxyphénoxy)-N-[(3-phényl-1,2,4-oxadiazol-5-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
838596-97-7 [RN]
AC1LO76E
AGN-PC-0K2PKV
CHEMBL1494142
MLS002548738
MolPort-002-299-444
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000052788 [DBID]
SMR000082611 [DBID]
ZINC01070106 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 116.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 557.24
    ACD/KOC (pH 5.5): 3215.30
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 557.24
    ACD/KOC (pH 7.4): 3215.30
    Polar Surface Area: 78 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 337.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-012  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  1.302
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -12.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1489
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1193  (months      )
   Biowin4 (Primary Survey Model) :   3.6042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6380
 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):  1.03E-007 Pa (7.75E-010 mm Hg)
  Log Koa (Koawin est  ): 16.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  7.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0194 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.235E+004
      Log Koc:  4.719 

 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 = 2.219 (BCF = 165.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.504E+011  hours   (1.043E+010 days)
    Half-Life from Model Lake : 2.732E+012  hours   (1.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.18e-005       3.72         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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