1,3-Dimethoxybenzene C8H10O2 structure

C8H10O2 structure
Molecular Formula C8H10O2
Average mass 138.164 Da
Density 1.0±0.1 g/cm3
Boiling Point 217.5±0.0 °C at 760 mmHg
Flash Point 87.8±0.0 °C
Molar Refractivity 39.6±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 29.6±3.0 dyne/cm
Molar Volume 137.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid with a very powerful sweet-earthy, intensely, nut-like aroma Food and Agriculture Organization of the United Nations 1.3-Dimethoxybenzene
      Not Available Novochemy
      [NC-29788]
    • Safety:

      20/21/22 Novochemy
      [NC-29788]
      20/21/36/37/39 Novochemy
      [NC-29788]
      21 Alfa Aesar A13380
      23-36/37 Alfa Aesar A13380
      GHS07; GHS09 Novochemy
      [NC-29788]
      H304; H403 Novochemy
      [NC-29788]
      H312 Alfa Aesar A13380
      Irritant SynQuest 2608-1-13
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-29788]
      P261-P280h Alfa Aesar A13380
      R22 Novochemy
      [NC-29788]
      Warning Alfa Aesar A13380
      Warning Novochemy
      [NC-29788]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13380
  • Gas Chromatography
    • Retention Index (Kovats):

      1059 (estimated with error: 68) NIST Spectra mainlib_352778, replib_3565, replib_228990, replib_288875
      1147 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 151100; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1164 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 151100; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1143 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 151100; 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
      1158 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(20min) =>1.5C/min =>200C (4min) =>10C/min =>250C (120min); CAS no: 151100; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rogerson, F.S.S.; Azevedo, Z.; Fortunato, N.; de Freitas, V.A.P., 1,3-Dimethoxybenzene, a newly identified component of port wine, J. Sci. Food Agric., 82, 2002, 1287-1292.) NIST Spectra nist ri
      1167.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 151100; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri
      1132 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 151100; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1740 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 151100; 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
      1750.1 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 10C/min =>60C=> 3C/min =>200C (15min); CAS no: 151100; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Diaz, P.; Ibanez, E.; Senorans, F.J.; Reglero, G., Truffle aroma characterization by headspace solid-phase microextraction, J. Chromatogr. A, 1017, 2003, 207-214.) NIST Spectra nist ri
      1709 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(20min) =>1.5C/min =>200C (4min) =>10C/min =>250C (120min); CAS no: 151100; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rogerson, F.S.S.; Azevedo, Z.; Fortunato, N.; de Freitas, V.A.P., 1,3-Dimethoxybenzene, a newly identified component of port wine, J. Sci. Food Agric., 82, 2002, 1287-1292.) NIST Spectra nist ri
      1762 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C; CAS no: 151100; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 13, 1998, 185-188.) NIST Spectra nist ri
    • Retention Index (Linear):

      1138.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 151100; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1181.9 (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: 151100; 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
      1730 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =;20C/min =;70C =;4C/min=; 240C; CAS no: 151100; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) 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: 217.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.60
ACD/KOC (pH 5.5): 313.90
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.60
ACD/KOC (pH 7.4): 313.90
Polar Surface Area: 18 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 137.4±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) = 2.15
 Log Kow (Exper. database match) = 2.21
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.149 (Mean VP of Antoine & Grain methods)
 MP (exp database): -52 deg C
 BP (exp database): 217.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1105
 log Kow used: 2.21 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 524.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.89E-005 atm-m3/mole
 Group Method: 3.54E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.451E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (exp database)
 Log Kaw used: -3.112 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.322
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9456
 Biowin2 (Non-Linear Model) : 0.9961
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7776 (weeks )
 Biowin4 (Primary Survey Model) : 3.8026 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7252
 Biowin6 (MITI Non-Linear Model): 0.8458
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6513
 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): 18.4 Pa (0.138 mm Hg)
 Log Koa (Koawin est ): 5.322
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-007 
 Octanol/air (Koa) model: 5.15E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.89E-006 
 Mackay model : 1.3E-005 
 Octanol/air (Koa) model: 4.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.636 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 83.84
 Log Koc: 1.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.002 (BCF = 10.04)
 log Kow used: 2.21 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.394 hours
 Half-Life from Model Lake : 113.8 hours (4.74 days)

 Removal In Wastewater Treatment:
 Total removal: 59.04 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.37 percent
 Total to Air: 57.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.34 1.27 1000 
 Water 61.4 360 1000 
 Soil 37 720 1000 
 Sediment 0.279 3.24e+003 0 
 Persistence Time: 105 hr




 

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