ChemSpider 2D Image | 2-{5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridine | C17H11ClN4O2

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

  • Molecular FormulaC17H11ClN4O2
  • Average mass338.748 Da
  • Monoisotopic mass338.057068 Da
  • ChemSpider ID579736

More details:

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

2-{5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridine [ACD/IUPAC Name]
2-{5-[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridine [French] [ACD/IUPAC Name]
2-{5-[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridin [German] [ACD/IUPAC Name]
Pyridine, 2-[5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
2-{5-[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-[1,2,4]oxadiazol-3-yl}-pyridine
5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
876893-08-2 [RN]
AC1LDFKZ
AGN-PC-0JUN0P
AKOS000645773
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11358342 [DBID]
MLS000084054 [DBID]
SMR000047565 [DBID]
ZINC02206928 [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: 550.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 314.33
    ACD/KOC (pH 5.5): 2134.22
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.33
    ACD/KOC (pH 7.4): 2134.22
    Polar Surface Area: 78 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 252.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  12.4
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3040
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   3.1064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0603
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  86.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8678 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.93E+005
      Log Koc:  5.899 

 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 = 1.794 (BCF = 62.26)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.98E+009  hours   (3.742E+008 days)
    Half-Life from Model Lake : 9.796E+010  hours   (4.082E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.81e-005       17.3         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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