ChemSpider 2D Image | 5-(2,4-Dichlorophenyl)-3-phenyl-1,2,4-oxadiazole | C14H8Cl2N2O

5-(2,4-Dichlorophenyl)-3-phenyl-1,2,4-oxadiazole

  • Molecular FormulaC14H8Cl2N2O
  • Average mass291.132 Da
  • Monoisotopic mass290.001373 Da
  • ChemSpider ID606132

More details:

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

1,2,4-Oxadiazole, 5-(2,4-dichlorophenyl)-3-phenyl- [ACD/Index Name]
5-(2,4-Dichlorophenyl)-3-phenyl-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(2,4-Dichlorophényl)-3-phényl-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-(2,4-Dichlorphenyl)-3-phenyl-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
352346-46-4 [RN]
5-(2,4-Dichloro-phenyl)-3-phenyl-[1,2,4]oxadiazole
AHR-activator-1023
c14h8cl2n2o

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

ZINC00070236 [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: 432.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 215.3±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3154.51
    ACD/KOC (pH 5.5): 11120.66
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3154.51
    ACD/KOC (pH 7.4): 11120.66
    Polar Surface Area: 39 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 213.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  1.837
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -5.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3722
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.1019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0759
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5137
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0767 E-12 cm3/molecule-sec
      Half-Life =     1.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.715E+004
      Log Koc:  4.570 

 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 = 2.795 (BCF = 624.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+004  hours   (547.8 days)
    Half-Life from Model Lake : 1.436E+005  hours   (5982 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.205           31.8         1000       
   Water     9.08            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  9.84            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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