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Search term: MF = 'C_{14}H_{15}NO_{2}'
ChemSpider 2D Image | Ethyl 2,6-dimethyl-3-quinolinecarboxylate | C14H15NO2

Ethyl 2,6-dimethyl-3-quinolinecarboxylate

  • Molecular FormulaC14H15NO2
  • Average mass229.274 Da
  • Monoisotopic mass229.110275 Da
  • ChemSpider ID16498031

More details:

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

2,6-Diméthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2,6-Dimethylquinoline-3-carboxylic acid ethyl ester
2,6-Dimethylquinoline-3-carboxylic acid ethylester
3-Quinolinecarboxylic acid, 2,6-dimethyl-, ethyl ester [ACD/Index Name]
892874-63-4 [RN]
Ethyl 2,6-dimethyl-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 2,6-dimethylquinoline-3-carboxylate
Ethyl-2,6-dimethyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
[892874-63-4] [RN]
2,6-Dimethyl quinoline-3-carboxylic acid ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 327.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 152.0±26.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.58
    ACD/KOC (pH 5.5): 1385.51
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.09
    ACD/KOC (pH 7.4): 1460.53
    Polar Surface Area: 39 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 203.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 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):  27.8
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  491.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-009  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -6.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9219
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5394
   Biowin6 (MITI Non-Linear Model):   0.4742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1709
 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):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 10.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.00304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9678 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4252
      Log Koc:  3.629 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.044 (BCF = 110.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.525E+004  hours   (3552 days)
    Half-Life from Model Lake : 9.301E+005  hours   (3.875E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0689          21.4         1000       
   Water     12.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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