ChemSpider 2D Image | Dimethyl quinolinate | C9H9NO4

Dimethyl quinolinate

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID62279

More details:






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

2,3-Bis(methoxycarbonyl)pyridine
2,3-Dimethyl 2,3-pyridinedicarboxylate
2,3-Pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2,3-Pyridinedicarboxylic acid, dimethyl ester [ACD/Index Name]
605-38-9 [RN]
Dimethyl 2,3-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl pyridine-2,3-dicarboxylate
Dimethyl quinolinate
Dimethyl-2,3-pyridindicarboxylat [German] [ACD/IUPAC Name]
Dimethylpyridin-2,3-dicarboxylat
More...

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

AI3-02333 [DBID]
CCRIS 4693 [DBID]
NSC 17026 [DBID]
NSC17026 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 262.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 112.4±21.8 °C
Index of Refraction: 1.516
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 56.83
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 56.83
Polar Surface Area: 65 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.383e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -7.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8109
   Biowin6 (MITI Non-Linear Model):   0.8485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3754
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 8.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  2.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.00237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4615 E-12 cm3/molecule-sec
      Half-Life =    23.177 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.09
      Log Koc:  1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+006  hours   (1.163E+005 days)
    Half-Life from Model Lake : 3.045E+007  hours   (1.269E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00684         556          1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

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