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ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-(2-cyclohexylethyl)-1,2,4-oxadiazole | C16H19ClN2O

3-(4-Chlorophenyl)-5-(2-cyclohexylethyl)-1,2,4-oxadiazole

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID1868666

More details:

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

1,2,4-Oxadiazole, 3-(4-chlorophenyl)-5-(2-cyclohexylethyl)- [ACD/Index Name]
3-(4-Chlorophenyl)-5-(2-cyclohexylethyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-(2-cyclohexyléthyl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-(2-cyclohexylethyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(4-Chloro-phenyl)-5-(2-cyclohexyl-ethyl)-[1,2,4]oxadiazole
434287-85-1 [RN]

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

ZINC03388037 [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: 421.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 208.7±29.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8839.74
    ACD/KOC (pH 5.5): 23251.52
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8839.75
    ACD/KOC (pH 7.4): 23251.54
    Polar Surface Area: 39 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 251.2±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  0.1198
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4814
   Biowin2 (Non-Linear Model)     :   0.0718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6043
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2262 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.489E+004
      Log Koc:  4.874 

 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 = 3.866 (BCF = 7346)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      213.3  hours   (8.886 days)
    Half-Life from Model Lake :       2470  hours   (102.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           14.1         1000       
   Water     4.37            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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