ChemSpider 2D Image | 4-{5-[(4-Chloro-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine | C16H14ClN3O2

4-{5-[(4-Chloro-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine

  • Molecular FormulaC16H14ClN3O2
  • Average mass315.754 Da
  • Monoisotopic mass315.077454 Da
  • ChemSpider ID615704

More details:

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

4-[5-(4-Chloro-3,5-dimethyl-phenoxymethyl)-[1,2,4]oxadiazol-3-yl]-pyridine
4-{5-[(4-Chlor-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridin [German] [ACD/IUPAC Name]
4-{5-[(4-Chloro-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine [ACD/IUPAC Name]
4-{5-[(4-Chloro-3,5-diméthylphénoxy)méthyl]-1,2,4-oxadiazol-3-yl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
443328-32-3 [RN]
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole

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

BAS 05290270 [DBID]
EU-0047474 [DBID]
ZINC00091995 [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: 514.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 265.1±32.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.06
    ACD/KOC (pH 5.5): 2328.69
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.07
    ACD/KOC (pH 7.4): 2328.73
    Polar Surface Area: 61 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 246.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  5.365
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.788E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5015
   Biowin2 (Non-Linear Model)     :   0.1511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8728  (months      )
   Biowin4 (Primary Survey Model) :   3.1482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0172
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0706
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4019 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.656E+004
      Log Koc:  4.668 

 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 = 2.246 (BCF = 176.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+008  hours   (4.25E+006 days)
    Half-Life from Model Lake : 1.113E+009  hours   (4.636E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       8.32e-005       4.81         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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