ChemSpider 2D Image | 2-[(4-Chlorophenoxy)methyl]-5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazole | C15H8Cl3FN2O2

2-[(4-Chlorophenoxy)methyl]-5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazole

  • Molecular FormulaC15H8Cl3FN2O2
  • Average mass373.594 Da
  • Monoisotopic mass371.963531 Da
  • ChemSpider ID8698805

More details:

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

1,3,4-Oxadiazole, 2-[(4-chlorophenoxy)methyl]-5-(2,4-dichloro-5-fluorophenyl)- [ACD/Index Name]
2-[(4-Chlorophenoxy)methyl]-5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Chlorophénoxy)méthyl]-5-(2,4-dichloro-5-fluorophényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[(4-Chlorphenoxy)methyl]-5-(2,4-dichlor-5-fluorphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
OXADIAZOLES

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

Density: 1.5±0.1 g/cm3
Boiling Point: 506.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 260.1±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2558.42
ACD/KOC (pH 5.5): 9572.44
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2558.42
ACD/KOC (pH 7.4): 9572.44
Polar Surface Area: 48 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 248.7±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.5051
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.669E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -7.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6557
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2887  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1746
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7726
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  0.502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3377 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.541E+004
      Log Koc:  4.877 

 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 = 2.857 (BCF = 719.7)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+006  hours   (9.468E+004 days)
    Half-Life from Model Lake : 2.479E+007  hours   (1.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00432         15.7         1000       
   Water     3.51            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.13            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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