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ChemSpider 2D Image | Ethyl isonicotinate | C8H9NO2

Ethyl isonicotinate

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID14556

More details:






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

4-Picolinic acid ethyl ester
4-Picolinic acid ethyl ester
4-Pyridinecarboxylic acid ethyl ester
4-Pyridinecarboxylic acid, ethyl ester [ACD/Index Name]
Ethyl 4-pyridinecarboxylate
Ethyl isonicotinate [ACD/IUPAC Name]
ethyl pyridine-4-carboxylate
Ethyl-isonicotinat [German] [ACD/IUPAC Name]
Isonicotinate d'éthyle [French] [ACD/IUPAC Name]
1570-45-2 [RN]
More...

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

104736_ALDRICH [DBID]
AI3-22194 [DBID]
AIDS167047 [DBID]
AIDS-167047 [DBID]
BRN 0122942 [DBID]
MFCD00006428 [DBID]
NSC 6854 [DBID]
NSC6854 [DBID]
ZINC00388053 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1154 (estimated with error: 89) NIST Spectra mainlib_230028, replib_71095, replib_249688
    • Retention Index (Normal Alkane):

      1174.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 1570452; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1201 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 1570452; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      1755 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 1570452; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 219.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 110.29
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.05
ACD/KOC (pH 7.4): 110.88
Polar Surface Area: 39 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 137.1±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) =  1.13
    Log Kow (Exper. database match) =  1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  23 deg C
    BP  (exp database):  219.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4506
       log Kow used: 1.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0563e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-008  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (exp database)
  Log Kaw used:  -5.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.7460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2137
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 7.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  2.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7813 E-12 cm3/molecule-sec
      Half-Life =     6.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143
      Log Koc:  2.155 

 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 = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.627E+004  hours   (1095 days)
    Half-Life from Model Lake : 2.867E+005  hours   (1.195E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.529           144          1000       
   Water     30.8            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 610 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.13
    Log Kow (Exper. database match) =  1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  23 deg C
    BP  (exp database):  219.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4506
       log Kow used: 1.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0563e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-008  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (exp database)
  Log Kaw used:  -5.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.7460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2137
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 7.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  2.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7813 E-12 cm3/molecule-sec
      Half-Life =     6.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143
      Log Koc:  2.155 

 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 = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.627E+004  hours   (1095 days)
    Half-Life from Model Lake : 2.867E+005  hours   (1.195E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.529           144          1000       
   Water     30.8            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 610 hr




                    

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