ChemSpider 2D Image | 5-(Chloromethyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole | C9H5Cl3N2O

5-(Chloromethyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC9H5Cl3N2O
  • Average mass263.508 Da
  • Monoisotopic mass261.946747 Da
  • ChemSpider ID12332824

More details:

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

1,2,4-Oxadiazole, 5-(chloromethyl)-3-(2,4-dichlorophenyl)- [ACD/Index Name]
406193-97-3 [RN]
5-(Chlormethyl)-3-(2,4-dichlorphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(Chloromethyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(Chlorométhyl)-3-(2,4-dichlorophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-Chloromethyl-3-(2,4-dichloro-phenyl)-[1,2,4]oxadiazole
AGN-PC-02BJ4P
AKOS004119149
MFCD09034180

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 376.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 181.3±30.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.91
    ACD/KOC (pH 5.5): 1716.71
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.91
    ACD/KOC (pH 7.4): 1716.71
    Polar Surface Area: 39 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 175.6±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-006  (Modified Grain method)
    Subcooled liquid VP: 9.76E-005 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):  17.54
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1459
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   3.0363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0894
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2767
 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):  0.013 Pa (9.76E-005 mm Hg)
  Log Koa (Koawin est  ): 8.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  5.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00826 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.00472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0442 E-12 cm3/molecule-sec
      Half-Life =     2.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3078
      Log Koc:  3.488 

 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 = 2.054 (BCF = 113.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2470  hours   (102.9 days)
    Half-Life from Model Lake : 2.708E+004  hours   (1129 days)

 Removal In Wastewater Treatment:
    Total removal:              15.00  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.569           50.9         1000       
   Water     12.6            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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