ChemSpider 2D Image | Methyl nicotinate | C7H7NO2

Methyl nicotinate

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID21111785

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

3-Pyridinecarboxylic acid, methyl ester [ACD/Index Name]
93-60-7 [RN]
Methyl nicotinate [ACD/IUPAC Name]
Methyl-nicotinat [German] [ACD/IUPAC Name]
Methylpyridin-3-carboxylat
Nicotinate de méthyle [French] [ACD/IUPAC Name]
2-(2,4,5-Trichlorophenoxy)propanoic acid [ACD/IUPAC Name]
202-261-8 [EINECS]
3-(Carbomethoxy)pyridine
3-(Methoxycarbonyl)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

54076_FLUKA [DBID]
72420_FLUKA [DBID]
M59203_ALDRICH [DBID]
W370908_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      24-26-37 Alfa Aesar B23908
      36-43 Alfa Aesar B23908
      GHS07 Biosynth Q-201381
      H315; H319; H335 Biosynth Q-201381
      H319-H317 Alfa Aesar B23908
      IRRITANT Matrix Scientific 075445
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201381
      P280g-P262-P305+P351+P338 Alfa Aesar B23908
      Warning Alfa Aesar B23908
      Warning Biosynth Q-201381
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23908
      WARNING: Irritates skin and eyes Alfa Aesar B23908
  • Gas Chromatography
    • Retention Index (Kovats):

      1054 (estimated with error: 89) NIST Spectra mainlib_352595, replib_298722, replib_137203, replib_230017
      1779 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 12 K/min; Start T: 65 C; End T: 180 C; Start time: 3 min; CAS no: 93607; Active phase: BP-20; Carrier gas: H2; Data type: Kovats RI; Authors: MacLeod, A.J.; Pieris, N.M., Volatile components of papaya (Carica papaya L.) with particular reference to glucosinolate products, J. Agric. Food Chem., 31(5), 1983, 1005-1008.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1116 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 93607; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1098 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 93607; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Iwaoka, W.T.; Zhang, X.; Hamilton, R.A.; Chia, C.L.; Tang, C.S., Identifying volatiles in soursop and comparing their changing profiles during ripening, HortScience, 28(8), 1993, 817-819.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 93607; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1127.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 93607; Active phase: SF-96; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
      1137 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 93607; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1149 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (5 min) ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 300 0C; CAS no: 93607; Active phase: RTX-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1136 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 93607; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O., Chemical composition of the floral essential oil of Randia matudae from Monteverde, Costa Rica, Flavour Fragr. J., 21, 2006, 244-246.) NIST Spectra nist ri
      1136.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 93607; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1739 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 2 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 250 0C; CAS no: 93607; Active phase: DB-FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mebazaa, R.; Mahmoudi, A.; Fouchet, M.; Dos Santos, M.; Kamissoko, F.; Nafti, A.; Ben Cheikh, R.; Rega, B.; Camel, V., Characterization of volatile compounds in Tunisian fenugreek seeds, Food Chem., 115, 2009, 1326-1336.) NIST Spectra nist ri
      1779 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 93607; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1767.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 260 C; End time: 7 min; Start time: 3 min; CAS no: 93607; Active phase: EC-WAX; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raguso, R.A.; Levin, R.A.; Foose, S.E.; Holmberg, M.W.; McDade, L.A., Fragrance chemistry, nocturnal rhythms and pollination "syndromes" in Nicotiana, Phytochemistry, 63, 2003, 265-284.) NIST Spectra nist ri
      1793 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 93607; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tasdemir, D.; Demirci, B.; Demirci, F.; Donmez, A.A.; Baser, K.H.C.; Ruedi, P., Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS), Z. Naturforsch., 58c, 2003, 797-803.) NIST Spectra nist ri
      1773.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 93607; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 93607; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri
      1152.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 93607; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1137.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 290 C; CAS no: 93607; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 1096, 2005, 76-85.) NIST Spectra nist ri
      1139.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 290 C; CAS no: 93607; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 1096, 2005, 76-85.) NIST Spectra nist ri
      1140.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 80 C; End T: 290 C; CAS no: 93607; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 1096, 2005, 76-85.) NIST Spectra nist ri
      1145 (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: 93607; 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
      1743 (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: 93607; 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: 209.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 67.95
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.28
Polar Surface Area: 39 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 120.6±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) =  0.64
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Modified Grain method)
    MP  (exp database):  42.5 deg C
    BP  (exp database):  204 deg C
    Subcooled liquid VP: 0.271 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):  1.683e+004
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.76e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4241e+005 mg/L
    Wat Sol (Exper. database match) =  47600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-008  atm-m3/mole
   Group Method:   2.03E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -5.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8222  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6477
   Biowin6 (MITI Non-Linear Model):   0.7413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1877
 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):  36.1 Pa (0.271 mm Hg)
  Log Koa (Koawin est  ): 6.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-008 
       Octanol/air (Koa) model:  8.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-006 
       Mackay model           :  6.64E-006 
       Octanol/air (Koa) model:  7.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3365 E-12 cm3/molecule-sec
      Half-Life =    31.789 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.378E+004  hours   (1407 days)
    Half-Life from Model Lake : 3.686E+005  hours   (1.536E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.443           763          1000       
   Water     36.2            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 583 hr




                    

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