ChemSpider 2D Image | 4-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylquinoline | C18H12FN3O

4-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylquinoline

  • Molecular FormulaC18H12FN3O
  • Average mass305.306 Da
  • Monoisotopic mass305.096436 Da
  • ChemSpider ID1238703

More details:

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

4-[5-(4-Fluorophényl)-1,2,4-oxadiazol-3-yl]-2-méthylquinoléine [French] [ACD/IUPAC Name]
4-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylquinoline [ACD/IUPAC Name]
4-[5-(4-Fluorphenyl)-1,2,4-oxadiazol-3-yl]-2-methylchinolin [German] [ACD/IUPAC Name]
Quinoline, 4-[5-(4-fluorophenyl)-[1,2,4]oxadiazol-3-yl]-2-methyl-
Quinoline, 4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl- [ACD/Index Name]
4-[5-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-3-yl]-2-methyl-quinoline
5-(4-fluorophenyl)-3-(2-methyl(4-quinolyl))-1,2,4-oxadiazole

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

A3524/0149215 [DBID]
ZINC01423711 [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: 491.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 251.2±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 717.81
ACD/KOC (pH 5.5): 3854.10
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.86
ACD/KOC (pH 7.4): 3854.40
Polar Surface Area: 52 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 237.1±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  3.281
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0427  (months      )
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0634
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9987 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.126E+005
      Log Koc:  5.616 

 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 = 2.494 (BCF = 311.6)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.487E+007  hours   (1.87E+006 days)
    Half-Life from Model Lake : 4.895E+008  hours   (2.04E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00051         8.85         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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