ChemSpider 2D Image | 3-[4-(4-Pentyl-cyclohexyl)-phenyl]-5-p-tolyl-[1,2,4]oxadiazole | C26H32N2O

3-[4-(4-Pentyl-cyclohexyl)-phenyl]-5-p-tolyl-[1,2,4]oxadiazole

  • Molecular FormulaC26H32N2O
  • Average mass388.545 Da
  • Monoisotopic mass388.251465 Da
  • ChemSpider ID2351071

More details:

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

1,2,4-Oxadiazole, 5-(4-methylphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]- [ACD/Index Name]
3-[4-(4-Pentyl-cyclohexyl)-phenyl]-5-p-tolyl-[1,2,4]oxadiazole
5-(4-Methylphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(4-Méthylphényl)-3-[4-(4-pentylcyclohexyl)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
307332-58-7 [RN]

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

BAS 00228894 [DBID]
ZINC04600389 [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: 524.5±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 250.1±24.9 °C
    Index of Refraction: 1.543
    Molar Refractivity: 117.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 9.75
    ACD/LogD (pH 5.5): 8.32
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 798131.31
    ACD/LogD (pH 7.4): 8.32
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 798131.31
    Polar Surface Area: 39 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 373.8±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) =  9.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  7.477e-005
       log Kow used: 9.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.653E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.00  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.6199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1144
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  4.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1172 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.667E+007
      Log Koc:  7.222 

 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 = 2.075 (BCF = 118.8)
       log Kow used: 9.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        918  hours   (38.25 days)
    Half-Life from Model Lake : 1.018E+004  hours   (424.1 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       0.0824          8.52         1000       
   Water     1.81            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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