ChemSpider 2D Image | methyl p-toluate | C9H10O2

methyl p-toluate

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID7175

More details:






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

4-Méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, methyl ester [ACD/Index Name]
Methyl 4-methylbenzoate [ACD/IUPAC Name]
methyl p-toluate
Methyl-4-methylbenzoat [German] [ACD/IUPAC Name]
[99-75-2]
202-784-1 [EINECS]
25567-11-7 [RN]
4-(Methoxycarbonyl)toluene
4-(Methoxycarbonyl)toluene, Methyl p-toluate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

259667_ALDRICH [DBID]
89930_FLUKA [DBID]
AI3-04243 [DBID]
BRN 1100609 [DBID]
CCRIS 6071 [DBID]
HSDB 5327 [DBID]
NCGC00091168-01 [DBID]
NSC 24761 [DBID]
NSC24761 [DBID]
ZINC00391965 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1174 (estimated with error: 47) NIST Spectra mainlib_229477, replib_160368, replib_291068, replib_292398
    • Retention Index (Lee):

      205.66 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 99752; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1194 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99752; 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
      1199 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99752; 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
      1190 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.4 m; Column type: Packed; CAS no: 99752; Active phase: E-301; Substrate: Chromosorb W (8-0-100 mesh); Data type: Normal alkane RI; Authors: Jirak, J.; Dvoracek, J., Studium produktu oxidace pseudokumenu, Chem. Prum., 21, 1971, 554-558.) NIST Spectra nist ri
      1204.4 (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: 40 C; End T: 240 C; CAS no: 99752; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1725 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 99752; 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
      1755 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 99752; 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
    • Retention Index (Linear):

      1215.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 99752; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri
      1215 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 99752; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.00
ACD/KOC (pH 5.5): 720.90
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.00
ACD/KOC (pH 7.4): 720.90
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 143.6±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) =  2.38
    Log Kow (Exper. database match) =  2.70
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.103  (Modified Grain method)
    MP  (exp database):  33.2 deg C
    BP  (exp database):  220 deg C
    Subcooled liquid VP: 0.122 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):  374.5
       log Kow used: 2.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-005  atm-m3/mole
   Group Method:   1.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.435E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (exp database)
  Log Kaw used:  -2.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7915  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6838
   Biowin6 (MITI Non-Linear Model):   0.8090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1749
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 5.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  7.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  6.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9890 E-12 cm3/molecule-sec
      Half-Life =     5.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.379 (BCF = 23.93)
       log Kow used: 2.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      38.23  hours   (1.593 days)
    Half-Life from Model Lake :      519.9  hours   (21.66 days)

 Removal In Wastewater Treatment:
    Total removal:               4.83  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.68  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.88            129          1000       
   Water     24.9            360          1000       
   Soil      70              720          1000       
   Sediment  0.242           3.24e+003    0          
     Persistence Time: 465 hr




                    

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