ChemSpider 2D Image | 6-(4-Chlorophenyl)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methoxypyridine | C17H16ClN3O2

6-(4-Chlorophenyl)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methoxypyridine

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID798170

More details:

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

6-(4-Chloro-phenyl)-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-2-methoxy-pyridine
6-(4-Chlorophenyl)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methoxypyridine [ACD/IUPAC Name]
6-(4-Chlorophényl)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-méthoxypyridine [French] [ACD/IUPAC Name]
6-(4-Chlorphenyl)-3-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methoxypyridin [German] [ACD/IUPAC Name]
Pyridine, 6-(4-chlorophenyl)-2-methoxy-3-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
3-[6-(4-chlorophenyl)-2-methoxypyridin-3-yl]-5-propan-2-yl-1,2,4-oxadiazole
6-(4-chlorophenyl)-2-methoxy-3-[5-(methylethyl)(1,2,4-oxadiazol-3-yl)]pyridine
6-(4-chlorophenyl)-2-methoxy-3-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
727420-77-1 [RN]

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

A3722/0157708 [DBID]
BAS 08315623 [DBID]
ZINC00498690 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 234.7±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 853.08
    ACD/KOC (pH 5.5): 4361.16
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 853.08
    ACD/KOC (pH 7.4): 4361.16
    Polar Surface Area: 61 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 268.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-009  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  0.7965
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4401
   Biowin2 (Non-Linear Model)     :   0.0757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9166  (months      )
   Biowin4 (Primary Survey Model) :   3.1964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0603
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3602
 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):  6.83E-005 Pa (5.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8245 E-12 cm3/molecule-sec
      Half-Life =     0.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.065E+004
      Log Koc:  4.907 

 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 = 2.918 (BCF = 827.1)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.541E+006  hours   (3.142E+005 days)
    Half-Life from Model Lake : 8.226E+007  hours   (3.428E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00189         21.7         1000       
   Water     7.19            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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