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ChemSpider 2D Image | Methylparaben | C8H8O3

Methylparaben

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID7176

More details:



Featured data source



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

202-785-7 [EINECS]
4-(Carbomethoxy)phenol
4-(Methoxycarbonyl)phenol
4-Hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
4-Hydroxy-benzoic acid methyl ester
4-Hydroxybenzoic acid methylester
4-Hydroxybenzoic acid, methyl ester
99-76-3 [RN]
Benzoic acid, 4-hydroxy-, methyl ester [ACD/Index Name]
Benzoic acid, p-hydroxy-, methyl ester
More...

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

2710 [DBID]
A2I8C7HI9T [DBID]
DH2450000 [DBID]
E 218 [DBID]
47889_SUPELCO [DBID]
54750_FLUKA [DBID]
54752_FLUKA [DBID]
54789_FLUKA [DBID]
54790_FLUKA [DBID]
AI3-01336 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

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      white crystalline powder OU Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents, strong bases. OU Chemical Safety Data (No longer updated) More details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 8000 mg kg-1, ORL-RBT LD50 6000 mg kg-1, ORL-GPG LD50 3000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Preservative; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Food Additive Toxin, Toxin-Target Database T3D3977
    • 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. OU Chemical Safety Data (No longer updated) More details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]
    • Chemical Class:

      A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. ChEBI CHEBI:31835, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31835
  • 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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