methyl p-toluate C9H10O2 structure

C9H10O2 structure
Molecular Formula C9H10O2
Average mass 150.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 222.5±0.0 °C at 760 mmHg
Flash Point 90.6±0.0 °C
Molar Refractivity 42.9±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 143.6±3.0 cm3
  • 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




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out