ChemSpider 2D Image | 4,4'-(1,2,4-Oxadiazole-3,5-diyl)bis(2-methylquinoline) | C22H16N4O

4,4'-(1,2,4-Oxadiazole-3,5-diyl)bis(2-methylquinoline)

  • Molecular FormulaC22H16N4O
  • Average mass352.389 Da
  • Monoisotopic mass352.132416 Da
  • ChemSpider ID1240586

More details:

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

4,4'-(1,2,4-Oxadiazol-3,5-diyl)bis(2-methylchinolin) [German] [ACD/IUPAC Name]
4,4'-(1,2,4-Oxadiazole-3,5-diyl)bis(2-méthylquinoléine) [French] [ACD/IUPAC Name]
4,4'-(1,2,4-Oxadiazole-3,5-diyl)bis(2-methylquinoline) [ACD/IUPAC Name]
Quinoline, 4,4'-(1,2,4-oxadiazole-3,5-diyl)bis[2-methyl- [ACD/Index Name]
3,5-bis(2-methyl-4-quinolyl)-1,2,4-oxadiazole

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

A3619/0153462 [DBID]
ZINC01426599 [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: 599.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 320.1±26.9 °C
Index of Refraction: 1.688
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1176.27
ACD/KOC (pH 5.5): 5488.29
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1176.56
ACD/KOC (pH 7.4): 5489.65
Polar Surface Area: 65 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 276.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  0.05029
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.349E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.3013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1711
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8618
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  9.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5078 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.677E+006
      Log Koc:  6.670 

 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 = 2.876 (BCF = 751.5)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.997E+011  hours   (1.665E+010 days)
    Half-Life from Model Lake :  4.36E+012  hours   (1.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.71e-005       5.08         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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