ChemSpider 2D Image | 2-(4-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazole | C15H12N2O2

2-(4-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazole

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID63242

More details:



Featured data source



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

1,3,4-Oxadiazole, 2-(4-methoxyphenyl)-5-phenyl- [ACD/Index Name]
2-(4-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-5-phenyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-5-phényl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
212-675-0 [EINECS]
2-(4-Methoxy-phenyl)-5-phenyl-[1,3,4]oxadiazole
4-methoxy-1-(5-phenyl(1,3,4-oxadiazol-2-yl))benzene
842-79-5 [RN]
methyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl ether
MFCD00050999

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

NSC90371 [DBID]
ZINC00191289 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 413.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 203.8±29.3 °C
Index of Refraction: 1.576
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.72
ACD/KOC (pH 5.5): 1630.07
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.72
ACD/KOC (pH 7.4): 1630.07
Polar Surface Area: 48 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 213.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  155
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -7.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8874
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 9.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5794 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9877
      Log Koc:  3.995 

 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 = 1.257 (BCF = 18.09)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.309E+005  hours   (3.879E+004 days)
    Half-Life from Model Lake : 1.015E+007  hours   (4.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.0116          10.9         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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