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ChemSpider 2D Image | Methyl 6-quinolinecarboxylate | C11H9NO2

Methyl 6-quinolinecarboxylate

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID643911

More details:






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

6-Quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
6-Quinolinecarboxylic acid, methyl ester [ACD/Index Name]
Methyl 6-quinolinecarboxylate [ACD/IUPAC Name]
Methyl quinoline-6-carboxylate
Methyl-6-chinolincarboxylat [German] [ACD/IUPAC Name]
[38896-30-9]
177478-49-8 [RN]
38896-30-9 [RN]
609-595-7 [EINECS]
680223-71-6 [RN]
More...

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

AJ-333/09216064 [DBID]
CCRIS 4693 [DBID]
Maybridge1_005415 [DBID]
MFCD00956766 [DBID]
MLS000084874 [DBID]
SDCCGMLS-0004140.P002 [DBID]
SMR000019220 [DBID]
ZINC00161652 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 315.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.4±20.4 °C
Index of Refraction: 1.615
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.09
ACD/KOC (pH 5.5): 326.01
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.92
ACD/KOC (pH 7.4): 337.62
Polar Surface Area: 39 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 154.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000319  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  1039
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-009  atm-m3/mole
   Group Method:   5.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.563E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8326
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9257  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5487
   Biowin6 (MITI Non-Linear Model):   0.5764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3558
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 8.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.000129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9444 E-12 cm3/molecule-sec
      Half-Life =     2.712 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.9
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.823 (BCF = 6.651)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.532E+005  hours   (6382 days)
    Half-Life from Model Lake : 1.671E+006  hours   (6.963E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.098           65.1         1000       
   Water     23.2            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0803          3.24e+003    0          
     Persistence Time: 696 hr




                    

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