ChemSpider 2D Image | 6-Bromo-N-(2-furylmethyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide | C20H15BrN2O3

6-Bromo-N-(2-furylmethyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID1059661

More details:

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

4-Quinolinecarboxamide, 6-bromo-N-(2-furanylmethyl)-2-(5-methyl-2-furanyl)- [ACD/Index Name]
6-Brom-N-(2-furylmethyl)-2-(5-methyl-2-furyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Bromo-N-(2-furylméthyl)-2-(5-méthyl-2-furyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Bromo-N-(2-furylmethyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Bromo-N-(2-furylmethyl)-2-(5-methyl-2-furyl)quinoline-4-carboxamide
6-Bromo-2-(5-methyl-furan-2-yl)-quinoline-4-carboxylic acid (furan-2-ylmethyl)-amide
6-bromo-N-(furan-2-ylmethyl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
6-BROMO-N-[(FURAN-2-YL)METHYL]-2-(5-METHYLFURAN-2-YL)QUINOLINE-4-CARBOXAMIDE
775299-91-7 [RN]
MFCD05999964

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

ZINC01073978 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 582.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.2±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 521.91
    ACD/KOC (pH 5.5): 3067.80
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 522.03
    ACD/KOC (pH 7.4): 3068.48
    Polar Surface Area: 68 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 281.2±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-012  (Modified Grain method)
    Subcooled liquid VP: 5.42E-010 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):  0.1394
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.967E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7062
   Biowin2 (Non-Linear Model)     :   0.2243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0253  (months      )
   Biowin4 (Primary Survey Model) :   3.2378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1582
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9698
 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):  7.23E-008 Pa (5.42E-010 mm Hg)
  Log Koa (Koawin est  ): 18.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.5 
       Octanol/air (Koa) model:  3.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.7535 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 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    :  9.941E+005
      Log Koc:  5.997 

 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 = 3.152 (BCF = 1418)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.026E+011  hours   (2.927E+010 days)
    Half-Life from Model Lake : 7.664E+012  hours   (3.193E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       1.76e-005       1.29         1000       
   Water     6.16            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


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