ChemSpider 2D Image | N-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]-2-phenyl-4-quinolinecarboxamide | C22H14N4O3

N-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC22H14N4O3
  • Average mass382.372 Da
  • Monoisotopic mass382.106598 Da
  • ChemSpider ID3461165

More details:

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

4-Quinolinecarboxamide, N-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]-2-phenyl- [ACD/Index Name]
N-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
851095-32-4 [RN]
ME-0153
MFCD04462306 [MDL number]
N-[5-(Furan-2-yl)-1,3,4-oxadiazol-2-yl]-2-phenylquinoline-4-carboxamide
STX-0119

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.07
ACD/KOC (pH 5.5): 2269.16
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 327.54
ACD/KOC (pH 7.4): 2166.46
Polar Surface Area: 94 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 278.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-015  (Modified Grain method)
    Subcooled liquid VP: 3.99E-012 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):  5.925
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.891E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -16.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9037
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1920
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7542
 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):  5.32E-010 Pa (3.99E-012 mm Hg)
  Log Koa (Koawin est  ): 20.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+003 
       Octanol/air (Koa) model:  2.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7561 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.871E+005
      Log Koc:  5.272 

 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 = 1.844 (BCF = 69.9)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.346E+015  hours   (9.775E+013 days)
    Half-Life from Model Lake : 2.559E+016  hours   (1.066E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.65e-006       2.99         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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