ChemSpider 2D Image | 5-(4-chlorophenoxymethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole | C15H10Cl2N2O2

5-(4-chlorophenoxymethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID609817

More details:

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

1,2,4-Oxadiazole, 5-[(4-chlorophenoxy)methyl]-3-(4-chlorophenyl)- [ACD/Index Name]
5-(4-chlorophenoxymethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
5-[(4-Chlorophenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[(4-Chlorophénoxy)méthyl]-3-(4-chlorophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[(4-Chlorphenoxy)methyl]-3-(4-chlorphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
330459-61-5 [RN]
5-(4-Chloro-phenoxymethyl)-3-(4-chloro-phenyl)-[1,2,4]oxadiazole

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

ZINC00078917 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 475.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 241.6±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3389.62
    ACD/KOC (pH 5.5): 11707.84
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3389.62
    ACD/KOC (pH 7.4): 11707.84
    Polar Surface Area: 48 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 232.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1.167
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3617
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   3.1308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0257
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5612
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  0.0461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.787 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9650 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.759E+004
      Log Koc:  4.441 

 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 = 2.814 (BCF = 652)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.218E+005  hours   (9243 days)
    Half-Life from Model Lake :  2.42E+006  hours   (1.008E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0259          15.1         1000       
   Water     7.86            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  8.92            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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