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ChemSpider 2D Image | 2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine | C15H13N3O2

2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine

  • Molecular FormulaC15H13N3O2
  • Average mass267.283 Da
  • Monoisotopic mass267.100769 Da
  • ChemSpider ID923397

More details:

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

2-[5-(4-Methoxy-benzyl)-[1,2,4]oxadiazol-3-yl]-pyridine
2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridin [German] [ACD/IUPAC Name]
2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine [ACD/IUPAC Name]
2-[5-(4-Méthoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine [French] [ACD/IUPAC Name]
2-{5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
Pyridine, 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
421575-53-3 [RN]
5-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
AC1LLDRL
AGN-PC-0K09WE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06107654 [DBID]
MLS000528782 [DBID]
SMR000121257 [DBID]
ZINC00798371 [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: 465.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 235.1±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.21
    ACD/KOC (pH 5.5): 781.31
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.21
    ACD/KOC (pH 7.4): 781.31
    Polar Surface Area: 61 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 220.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  106.6
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  942.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6523
   Biowin2 (Non-Linear Model)     :   0.5988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6904
 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):  0.00109 Pa (8.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0905 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6051 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+004
      Log Koc:  4.252 

 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 = 1.328 (BCF = 21.28)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.719E+007  hours   (3.216E+006 days)
    Half-Life from Model Lake : 8.421E+008  hours   (3.509E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000113        7.87         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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