ChemSpider 2D Image | N-Cyclohexyl-N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinecarboxamide | C22H30N4O5

N-Cyclohexyl-N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinecarboxamide

  • Molecular FormulaC22H30N4O5
  • Average mass430.497 Da
  • Monoisotopic mass430.221619 Da
  • ChemSpider ID4985701

More details:

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

4-Morpholinecarboxamide, N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
N-Cyclohexyl-N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-N-{[3-(3,4-diméthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
879761-49-6 [RN]
AC1O5JQY
AGN-PC-0LU625
AKOS000618012
MolPort-000-822-109
Morpholine-4-carboxylic acid cyclohexyl-[3-(3,4-dimethoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13321729 [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: 614.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.2±34.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 113.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.82
    ACD/KOC (pH 5.5): 1892.91
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.82
    ACD/KOC (pH 7.4): 1892.91
    Polar Surface Area: 90 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 335.9±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-009 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):  13.71
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.917E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -15.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4591
   Biowin2 (Non-Linear Model)     :   0.1153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1229  (months      )
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5586
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  2.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7235 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1169
      Log Koc:  3.068 

 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 = 1.246 (BCF = 17.64)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+014  hours   (5.072E+012 days)
    Half-Life from Model Lake : 1.328E+015  hours   (5.533E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       3.77e-008       2.47         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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