ChemSpider 2D Image | 3-(2-Chlorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole | C23H25ClN2O

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

  • Molecular FormulaC23H25ClN2O
  • Average mass380.910 Da
  • Monoisotopic mass380.165527 Da
  • ChemSpider ID1694331

More details:

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

1,2,4-Oxadiazole, 3-(2-chlorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]- [ACD/Index Name]
3-(2-Chlorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(2-Chlorophényl)-5-[4-(4-propylcyclohexyl)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(2-Chloro-phenyl)-5-[4-(4-propyl-cyclohexyl)-phenyl]-[1,2,4]oxadiazole
330460-59-8 [RN]

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

ZINC02945405 [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: 516.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 266.3±32.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.40
    ACD/LogD (pH 5.5): 7.00
    ACD/BCF (pH 5.5): 122146.41
    ACD/KOC (pH 5.5): 152323.50
    ACD/LogD (pH 7.4): 7.00
    ACD/BCF (pH 7.4): 122146.41
    ACD/KOC (pH 7.4): 152323.50
    Polar Surface Area: 39 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 336.5±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  0.0004748
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -4.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4384
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.0643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1683
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8792
 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):  3.96E-006 Pa (2.97E-008 mm Hg)
  Log Koa (Koawin est  ): 12.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9917 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.002E+006
      Log Koc:  6.699 

 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 = 3.287 (BCF = 1938)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2378  hours   (99.07 days)
    Half-Life from Model Lake :  2.61E+004  hours   (1088 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0626          10.7         1000       
   Water     1.32            1.44e+003    1000       
   Soil      34              2.88e+003    1000       
   Sediment  64.6            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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