ChemSpider 2D Image | N-Cyclohexyl-3,4-dimethoxy-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide | C25H29N3O4

N-Cyclohexyl-3,4-dimethoxy-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

  • Molecular FormulaC25H29N3O4
  • Average mass435.516 Da
  • Monoisotopic mass435.215820 Da
  • ChemSpider ID1050136

More details:

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

Benzamide, N-cyclohexyl-3,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
N-Cyclohexyl-3,4-dimethoxy-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-3,4-dimethoxy-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-3,4-diméthoxy-N-{[3-(4-méthylphényl)-1,2,4-oxadiazol-5-yl]méthyl}benzamide [French] [ACD/IUPAC Name]
717828-36-9 [RN]
N-Cyclohexyl-3,4-dimethoxy-N-(3-p-tolyl-[1,2,4]oxadiazol-5-ylmethyl)-benzamide
N-cyclohexyl-3,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
N-cyclohexyl-3,4-dimethoxy-N-[[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide

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

MLS000051999 [DBID]
SMR000081253 [DBID]
ZINC01059955 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.1±34.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 120.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 945.26
    ACD/KOC (pH 5.5): 4693.53
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 945.26
    ACD/KOC (pH 7.4): 4693.53
    Polar Surface Area: 78 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 352.2±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.3267
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -13.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0688
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9914  (months      )
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0887
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1426
 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):  5.19E-008 Pa (3.89E-010 mm Hg)
  Log Koa (Koawin est  ): 17.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.8 
       Octanol/air (Koa) model:  7.29E+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 =  64.8325 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 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    :  3.253E+004
      Log Koc:  4.512 

 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 = 2.681 (BCF = 480.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.049E+011  hours   (2.52E+010 days)
    Half-Life from Model Lake : 6.599E+012  hours   (2.749E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       3.42e-005       3.96         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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