ChemSpider 2D Image | 5-Cyclohexyl-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole | C23H32N2O

5-Cyclohexyl-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole

  • Molecular FormulaC23H32N2O
  • Average mass352.513 Da
  • Monoisotopic mass352.251465 Da
  • ChemSpider ID3176117

More details:

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

1,2,4-Oxadiazole, 5-cyclohexyl-3-[4-(4-propylcyclohexyl)phenyl]- [ACD/Index Name]
5-Cyclohexyl-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-Cyclohexyl-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
5-Cyclohexyl-3-[4-(4-propylcyclohexyl)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
364341-32-2 [RN]
5-Cyclohexyl-3-[4-(4-propyl-cyclohexyl)-phenyl]-[1,2,4]oxadiazole

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

ZINC03584806 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 490.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 231.2±20.8 °C
    Index of Refraction: 1.529
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.41
    ACD/LogD (pH 5.5): 7.04
    ACD/BCF (pH 5.5): 132122.25
    ACD/KOC (pH 5.5): 161128.52
    ACD/LogD (pH 7.4): 7.04
    ACD/BCF (pH 7.4): 132122.39
    ACD/KOC (pH 7.4): 161128.69
    Polar Surface Area: 39 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 340.4±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) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  0.0003168
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.371E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -3.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.3009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0340
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7766
 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):  4.52E-005 Pa (3.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0030 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.025E+006
      Log Koc:  6.481 

 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 = 2.728 (BCF = 534.2)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      66.58  hours   (2.774 days)
    Half-Life from Model Lake :      883.8  hours   (36.82 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.083           7.78         1000       
   Water     1.83            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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