ChemSpider 2D Image | 2-(2-Furyl)-6,8-dimethyl-4-quinolinecarboxylic acid | C16H13NO3

2-(2-Furyl)-6,8-dimethyl-4-quinolinecarboxylic acid

  • Molecular FormulaC16H13NO3
  • Average mass267.279 Da
  • Monoisotopic mass267.089539 Da
  • ChemSpider ID755498

More details:

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

1709752-42-0 [RN]
2-(2-Furyl)-6,8-dimethyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-(2-Furyl)-6,8-dimethyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-(2-furyl)-6,8-dimethylquinoline-4-carboxylic acid
2-(furan-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
351357-33-0 [RN]
4-Quinolinecarboxylic acid, 2-(2-furanyl)-6,8-dimethyl- [ACD/Index Name]
Acide 2-(2-furyl)-6,8-diméthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-FORMYLPYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
2-Furan-2-yl-6,8-dimethyl-quinoline-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02538224 [DBID]
MFCD02741578 [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: 456.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 230.1±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 2.78
    ACD/KOC (pH 5.5): 14.32
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.19
    Polar Surface Area: 63 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 209.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  4.422
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9065
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4262
   Biowin6 (MITI Non-Linear Model):   0.1962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2145
 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):  7.97E-005 Pa (5.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  82.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2943 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9009
      Log Koc:  3.955 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.42E+008  hours   (3.092E+007 days)
    Half-Life from Model Lake : 8.095E+009  hours   (3.373E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.61e-005       3.05         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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