ChemSpider 2D Image | 5-(2,5-Dichlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole | C16H12Cl2N2O3

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

  • Molecular FormulaC16H12Cl2N2O3
  • Average mass351.184 Da
  • Monoisotopic mass350.022491 Da
  • ChemSpider ID1101158

More details:

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

1,2,4-Oxadiazole, 5-(2,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)- [ACD/Index Name]
5-(2,5-Dichlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(2,5-Dichlorophényl)-3-(3,4-diméthoxyphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-(2,5-Dichlorphenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(2,5-Dichloro-phenyl)-3-(3,4-dimethoxy-phenyl)-[1,2,4]oxadiazole
694442-01-8 [RN]

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

MLS000096704 [DBID]
SMR000073949 [DBID]
ZINC01140897 [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: 495.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 253.5±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2500.88
    ACD/KOC (pH 5.5): 9417.81
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2500.88
    ACD/KOC (pH 7.4): 9417.81
    Polar Surface Area: 57 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 261.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.04E-007 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):  1.627
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8936  (months      )
   Biowin4 (Primary Survey Model) :   3.1646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1203
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3442
 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):  4.05E-005 Pa (3.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.074 
       Octanol/air (Koa) model:  0.342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6696 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.922E+004
      Log Koc:  4.284 

 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 = 2.522 (BCF = 332.6)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.125E+006  hours   (1.719E+005 days)
    Half-Life from Model Lake :   4.5E+007  hours   (1.875E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00555         6.64         1000       
   Water     8.4             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.9             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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