ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole | C15H11ClN2O2

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

  • Molecular FormulaC15H11ClN2O2
  • Average mass286.713 Da
  • Monoisotopic mass286.050903 Da
  • ChemSpider ID774800

More details:

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

1,2,4-Oxadiazole, 3-(4-chlorophenyl)-5-(phenoxymethyl)- [ACD/Index Name]
3-(4-Chlorophenyl)-5-(phenoxymethyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-(phénoxyméthyl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-(phenoxymethyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy}benzene
425632-86-6 [RN]

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

MLS000111775 [DBID]
SMR000107695 [DBID]
ZINC00459562 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 224.7±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 975.42
    ACD/KOC (pH 5.5): 4800.26
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 975.42
    ACD/KOC (pH 7.4): 4800.26
    Polar Surface Area: 48 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 220.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 7.45E-006 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):  6.59
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.7250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0788
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0362
 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):  0.000993 Pa (7.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.00783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0984 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1904 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.703E+004
      Log Koc:  4.231 

 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 = 2.318 (BCF = 208)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+005  hours   (6475 days)
    Half-Life from Model Lake : 1.695E+006  hours   (7.064E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0442          7.98         1000       
   Water     11.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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