ChemSpider 2D Image | 5-Cyclohexyl-3-p-tolyl-[1,2,4]oxadiazole | C15H18N2O

5-Cyclohexyl-3-p-tolyl-[1,2,4]oxadiazole

  • Molecular FormulaC15H18N2O
  • Average mass242.316 Da
  • Monoisotopic mass242.141907 Da
  • ChemSpider ID757198

More details:

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

1,2,4-Oxadiazole, 5-cyclohexyl-3-(4-methylphenyl)- [ACD/Index Name]
330828-28-9 [RN]
5-Cyclohexyl-3-(4-methylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-Cyclohexyl-3-(4-methylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-Cyclohexyl-3-(4-méthylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-Cyclohexyl-3-(p-tolyl)-1,2,4-oxadiazole
5-Cyclohexyl-3-p-tolyl-[1,2,4]oxadiazole
[330828-28-9] [RN]
5-CYCLOHEXYL-3-PARA-TOLYL-1,2,4-OXADIAZOLE
5-Cyclohexyl-3-p-tolyl-1,2,4-oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04952541 [DBID]
BIM-0007756.P001 [DBID]
CBMicro_007859 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_008062 [DBID]
EU-0026914 [DBID]
MLS000527852 [DBID]
SMR000120426 [DBID]
ZINC00430489 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 383.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 178.2±19.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1231.47
    ACD/KOC (pH 5.5): 5671.84
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1231.47
    ACD/KOC (pH 7.4): 5671.85
    Polar Surface Area: 39 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 221.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-006  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  1.879
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -3.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.6730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5988
 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):  0.0092 Pa (6.9E-005 mm Hg)
  Log Koa (Koawin est  ): 8.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.00844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2887 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 3.035 (BCF = 1084)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        230  hours   (9.584 days)
    Half-Life from Model Lake :       2640  hours   (110 days)

 Removal In Wastewater Treatment:
    Total removal:              72.41  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.72  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           14           1000       
   Water     12.7            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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