1,3,5-Trimethoxybenzene C9H12O3 structure – Flashcards

Flashcard maker : Rebecca Baker

C9H12O3 structure
Molecular Formula C9H12O3
Average mass 168.190 Da
Density 1.0±0.1 g/cm3
Boiling Point 257.0±20.0 °C at 760 mmHg
Flash Point 85.6±0.0 °C
Molar Refractivity 46.3±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 161.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      52 °C TCI P0250
      51-53 °C Alfa Aesar
      51-53 °C Merck Millipore 4496, 841357
      52 °C Jean-Claude Bradley Open Melting Point Dataset 622
      53 °C Jean-Claude Bradley Open Melting Point Dataset 14161
      54.5 °C Jean-Claude Bradley Open Melting Point Dataset 26868
      51-53 °C Alfa Aesar A13981
      51-53 °C SynQuest 66763, 2608-1-X6
      50-53 °C Oakwood 215186
      51 °C Biosynth Q-200071
      51-53 °C LabNetwork LN00008330
      50-53 °C Indofine
      [CS-945]
    • Experimental Boiling Point:

      255 °C Alfa Aesar
      255 °C Alfa Aesar A13981
      225 °C SynQuest 66763, 2608-1-X6
      255 °C LabNetwork LN00008330
    • Experimental Flash Point:

      85 °C Alfa Aesar
      85 °C Alfa Aesar
      86 °C Biosynth Q-200071
      85 °F (29.4444 °C)
      Alfa Aesar A13981
      186 °C LabNetwork LN00008330
    • Experimental Gravity:

      86 g/mL Biosynth Q-200071
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      52 °C TCI
      52 °C TCI P0250
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-44884]
    • Safety:

      20/21/22 Novochemy
      [NC-44884]
      20/21/36/37/39 Novochemy
      [NC-44884]
      22 Alfa Aesar A13981
      36 Alfa Aesar A13981
      Flammable Solid/Harmful SynQuest 2608-1-X6, 66763
      GHS07 Biosynth Q-200071
      GHS07; GHS09 Novochemy
      [NC-44884]
      H302 Alfa Aesar A13981
      H302 Biosynth Q-200071
      H332; H403 Novochemy
      [NC-44884]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-44884]
      P264-P270-P301+P312-P330-P501a Alfa Aesar A13981
      P301+P312; P330 Biosynth Q-200071
      Warning Alfa Aesar A13981
      Warning Biosynth Q-200071
      Warning Novochemy
      [NC-44884]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13981
      Xn Abblis Chemicals AB1008241
      Xn Novochemy
      [NC-44884]
    • Therapeutical Effect:

      spasmolytic Microsource
      [00231043]
    • Drug Status:

      experimental Microsource
      [00231043]
    • Compound Source:

      synthetic Microsource
      [00231043]
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 68) NIST Spectra mainlib_352464, replib_70346, replib_153324, replib_234197
    • Retention Index (Normal Alkane):

      1384.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 621238; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1376.6 (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: 621238; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1379.7 (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: 621238; 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
      2172 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 30 min; CAS no: 621238; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Joichi, A.; Yomogida, K.; Awano, K.; Ueda, Y., Volatile components of tea-scented modern roses and ancient Chinese roses, Flavour Fragr. J., 20, 2005, 152-157.) NIST Spectra nist ri
    • Retention Index (Linear):

      1418.3 (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: 621238; 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
      1405 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 621238; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) 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: 257.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.91
ACD/KOC (pH 5.5): 317.08
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.91
ACD/KOC (pH 7.4): 317.08
Polar Surface Area: 28 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 161.4±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) = 2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 231.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0107 (Modified Grain method)
 MP (exp database): 54.5 deg C
 BP (exp database): 255.5 deg C
 Subcooled liquid VP: 0.02 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): 772.8
 log Kow used: 2.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 300.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.12E-006 atm-m3/mole
 Group Method: 2.87E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.064E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (KowWin est)
 Log Kaw used: -4.339 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.579
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0632
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6531 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8364 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8233
 Biowin6 (MITI Non-Linear Model): 0.8866
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8451
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.67 Pa (0.02 mm Hg)
 Log Koa (Koawin est ): 6.579
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.13E-006 
 Octanol/air (Koa) model: 9.31E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-005 
 Mackay model : 9E-005 
 Octanol/air (Koa) model: 7.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.634 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 262.4
 Log Koc: 2.419 

 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 = 1.021 (BCF = 10.51)
 log Kow used: 2.24 (estimated)

 Volatilization from Water:
 Henry LC: 0.00287 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.588 hours
 Half-Life from Model Lake : 126.1 hours (5.253 days)

 Removal In Wastewater Treatment:
 Total removal: 54.17 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.49 percent
 Total to Air: 52.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.08 1.27 1000 
 Water 60.3 900 1000 
 Soil 38.3 1.8e+003 1000 
 Sediment 0.321 8.1e+003 0 
 Persistence Time: 138 hr




 

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