Methylparaben C8H8O3 structure

C8H8O3 structure
Molecular Formula C8H8O3
Average mass 152.147 Da
Density 1.2±0.1 g/cm3
Boiling Point 265.5±13.0 °C at 760 mmHg
Flash Point 116.4±12.6 °C
Molar Refractivity 39.9±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 45.8±3.0 dyne/cm
Molar Volume 125.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-21873]
      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 960 mg kg-1, SCU-RAT LD50 > 500 mg kg-1, ORL-MUS LD50 > 8000 mg kg-1, ORL-RBT LD50 6000 mg kg-1, ORL-GPG LD50 3000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-21873]
      20/21/36/37/39 Novochemy
      [NC-21873]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14289
      GHS07 Biosynth Q-200480
      GHS07; GHS09 Novochemy
      [NC-21873]
      H315; H319; H335 Biosynth Q-200480
      H332; H403 Novochemy
      [NC-21873]
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200480
      P309+P311; P211; P242 Novochemy
      [NC-21873]
      Warning Biosynth Q-200480
      Warning Novochemy
      [NC-21873]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14289
      Xn Novochemy
      [NC-21873]
  • Gas Chromatography
    • Retention Index (Kovats):

      1281 (estimated with error: 89) NIST Spectra mainlib_118948, replib_221023, replib_229319, replib_379933
      1419 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 99763; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1410 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 99763; Active phase: OV-1; Substrate: Gaschrom; Data type: Kovats RI; Authors: Fedoreev, S.A.; Maksimov, O.B., The study of the composition of aromatic esters by gas-liquid chromatography, Solid Fuel Chem. (Engl. Transl.), , 1977, 17-22, In original 24-30.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1420 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 230 C; Start time: 2 min; CAS no: 99763; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Jayasekara, T.K.; Stevenson, P.C.; Belmain, S.R.; Farman, D.I.; Hall, D.R., Identification of methyl salicylate as the principal volatile component in the methanol extract of root bark of Securidaca longepedunculata Fers, J. Mass Spectrom., 37, 2002, 577-580.) NIST Spectra nist ri
      1419 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 99763; 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
      1460 (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: 5 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 99763; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Grung, M.; Lichtenthaler, R.; Ahel, M.; Tollefsen, K.-E.; Langford, K.; Thomas, K.V., Effects-directed analysis of organic toxicants in wastewater effluent from Zagreb, Croatia, Chemosphere, 67, 2007, 108-120.) NIST Spectra nist ri
      1475 (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: 40 C; End T: 290 C; CAS no: 99763; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Analise quimnica da cultura de tecidos do hibrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 12, 2002, 26-28.) NIST Spectra nist ri
      2911 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 99763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
      2925 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 99763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
    • Retention Index (Linear):

      1435 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 99763; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1470.4 (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: 99763; 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
      1459 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 99763; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of ‘Kensington Pride’ mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1465 (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: 50 C; End T: 290 C; CAS no: 99763; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: da Silva, U.F.; Borba, E.L.; Semir, J.; Marsaioli, A.J., A simple solid injection device for the analyses of Bulbophyllum (Orchidaceae) volatiles, Phytochemistry, 50, 1999, 31-34.) NIST Spectra nist ri
      2932 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 99763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 99763; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Razungles, A.R.; Baumes, R.L., The aroma of Muscat of Frontignan grapes: effect of the light environment of vine or bunch on volatiles and glycoconjugates, J. Sci. Food Agric., 80, 2000, 2012-2020.) NIST Spectra nist ri
      2930 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 99763; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Baumes, R.L.; Razungles, A.J., Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah, J. Agric. Food Chem., 48, 2000, 1290-1297.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 265.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 116.4±12.6 °C
Index of Refraction: 1.547
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.08
ACD/KOC (pH 5.5): 349.23
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.35
ACD/KOC (pH 7.4): 311.15
Polar Surface Area: 47 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 125.8±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) = 2.00
 Log Kow (Exper. database match) = 1.96
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000855 (Modified Grain method)
 MP (exp database): 131 deg C
 BP (exp database): 275 dec deg C
 Subcooled liquid VP: 0.00986 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): 5981
 log Kow used: 1.96 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4250.6 mg/L
 Wat Sol (Exper. database match) = 2500.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.61E-009 atm-m3/mole
 Group Method: 2.23E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.862E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (exp database)
 Log Kaw used: -6.831 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.791
 Log Koa (experimental database): 8.570

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9651
 Biowin2 (Non-Linear Model) : 0.9971
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0595 (weeks )
 Biowin4 (Primary Survey Model) : 3.8969 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7007
 Biowin6 (MITI Non-Linear Model): 0.8275
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6274
 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): 1.31 Pa (0.00986 mm Hg)
 Log Koa (Exp database): 8.570
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.28E-006 
 Octanol/air (Koa) model: 9.12E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.24E-005 
 Mackay model : 0.000183 
 Octanol/air (Koa) model: 0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.0649 E-12 cm3/molecule-sec
 Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.600 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000132 (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 : 6.365E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.451 years 
 Kb Half-Life at pH 7: 34.506 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.809 (BCF = 6.445)
 log Kow used: 1.96 (expkow database)

 Volatilization from Water:
 Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.239E+005 hours (1.349E+004 days)
 Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.21 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.12 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 0.0422 23.2 1000 
 Water 23.4 360 1000 
 Soil 76.5 720 1000 
 Sediment 0.0792 3.24e+003 0 
 Persistence Time: 695 hr




 

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