ChemSpider 2D Image | 3-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine | C15H13N3O3

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

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID656448

More details:






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

3-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
3-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridin [German] [ACD/IUPAC Name]
3-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine [ACD/IUPAC Name]
3-[5-(3,4-Diméthoxyphényl)-1,3,4-oxadiazol-2-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
1,2-dimethoxy-4-(5-(3-pyridyl)(1,3,4-oxadiazol-2-yl))benzene
2-(3,4-dimethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
333438-84-9 [RN]
AC1LFASQ
AGN-PC-0JVVZI
More...

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

BAS 01878844 [DBID]
IFLab1_005816 [DBID]
MLS000106396 [DBID]
SMR000103363 [DBID]
ZINC00199717 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 463.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 234.1±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.66
ACD/KOC (pH 5.5): 314.46
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.66
ACD/KOC (pH 7.4): 314.54
Polar Surface Area: 70 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 230.5±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-009  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  2525
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -11.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.8635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2427  (months      )
   Biowin4 (Primary Survey Model) :   3.5745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2847
   Biowin6 (MITI Non-Linear Model):   0.0700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0060
 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):  5.59E-005 Pa (4.19E-007 mm Hg)
  Log Koa (Koawin est  ): 12.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6167 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7177
      Log Koc:  3.856 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+010  hours   (5.312E+008 days)
    Half-Life from Model Lake : 1.391E+011  hours   (5.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.07e-006       6.65         1000       
   Water     44.2            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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