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Search term: MF = 'C_{17}H_{12}ClNO_{5}'
ChemSpider 2D Image | Ethyl 7-chloro-4-(2-furoyloxy)-3-quinolinecarboxylate | C17H12ClNO5

Ethyl 7-chloro-4-(2-furoyloxy)-3-quinolinecarboxylate

  • Molecular FormulaC17H12ClNO5
  • Average mass345.734 Da
  • Monoisotopic mass345.040405 Da
  • ChemSpider ID17338950

More details:

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

3-Quinolinecarboxylic acid, 7-chloro-4-[(2-furanylcarbonyl)oxy]-, ethyl ester [ACD/Index Name]
7-Chloro-4-(2-furoyloxy)-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-chloro-4-(2-furoyloxy)-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-7-chlor-4-(2-furoyloxy)-3-chinolincarboxylat [German] [ACD/IUPAC Name]
944771-14-6 [RN]
AO-476/43407282
ethyl 7-chloro-4-((furan-2-carbonyl)oxy)quinoline-3-carboxylate
ethyl 7-chloro-4-(furan-2-carbonyloxy)quinoline-3-carboxylate
MCULE-1830623292
MolPort-002-839-988
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 487.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.3±27.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 292.05
    ACD/KOC (pH 5.5): 2024.80
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 292.05
    ACD/KOC (pH 7.4): 2024.81
    Polar Surface Area: 79 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 249.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-006 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):  10.24
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7489
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.1836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0559
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8179 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.485E+004
      Log Koc:  4.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.107E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.246  days   
  Kb Half-Life at pH 7:      72.462  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.831 (BCF = 67.8)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+008  hours   (4.362E+006 days)
    Half-Life from Model Lake : 1.142E+009  hours   (4.758E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000122        6.45         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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