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Home Page Flashcards 3,4-Dimethoxybenzyl alcohol C9H12O3 structure - Flashcards

3,4-Dimethoxybenzyl alcohol C9H12O3 structure – Flashcards

Flashcard maker : Clarence Louder

Molecular Formula C9H12O3
Average mass 168.190 Da
Density 1.1±0.1 g/cm3
Boiling Point 298.1±0.0 °C at 760 mmHg
Flash Point 121.7±23.2 °C
Molar Refractivity 46.1±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 37.4±3.0 dyne/cm
Molar Volume 151.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      22 °C Alfa Aesar
      22 °C Jean-Claude Bradley Open Melting Point Dataset 3338
      22 °C Alfa Aesar A13396
      22 °C LabNetwork LN00193370
      22 °C Indofine
      [CS-420]

    • Experimental Boiling Point:

      297-298 °C Alfa Aesar
      297-298 °C Alfa Aesar A13396
      296-297 C / 732 mmHg (297.9799-298.983 °C / 760 mmHg)
      (Literature) LabNetwork LN00193370

    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A13396
      230 °C LabNetwork LN00193370

    • Experimental Gravity:

      1.176 g/mL Alfa Aesar A13396

    • Experimental Refraction Index:

      1.552 Alfa Aesar A13396
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13396

    • Target Organs:

      Others TargetMol T0657

    • Bio Activity:

      Others TargetMol T0657
  • Gas Chromatography

    • Retention Index (Kovats):

      1415 (estimated with error: 89) NIST Spectra mainlib_232097, replib_333353, replib_6495, replib_157767

    • Retention Index (Normal Alkane):

      1449 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 93038; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1450 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 93038; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      2669 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 93038; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri

    • Retention Index (Linear):

      1456.3 (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: 93038; 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
      1506.2 (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: 93038; 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., 2007.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 298.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 121.7±23.2 °C
Index of Refraction: 1.521
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 79.22
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 79.22
Polar Surface Area: 39 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 151.3±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) = 0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 278.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 61.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.96E-005 (Modified Grain method)
 BP (exp database): 298 deg C
 Subcooled liquid VP: 0.000153 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): 4.921e+004
 log Kow used: 0.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11131 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.61E-010 atm-m3/mole
 Group Method: 3.08E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.72 (KowWin est)
 Log Kaw used: -7.507 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.227
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0900
 Biowin2 (Non-Linear Model) : 0.9980
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8712 (weeks )
 Biowin4 (Primary Survey Model) : 3.8888 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7331
 Biowin6 (MITI Non-Linear Model): 0.8312
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8721
 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): 0.0204 Pa (0.000153 mm Hg)
 Log Koa (Koawin est ): 8.227
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000147 
 Octanol/air (Koa) model: 4.14E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00528 
 Mackay model : 0.0116 
 Octanol/air (Koa) model: 0.0033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.2893 E-12 cm3/molecule-sec
 Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.503 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.72 (estimated)

 Volatilization from Water:
 Henry LC: 3.08E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.465E+004 hours (1027 days)
 Half-Life from Model Lake : 2.691E+005 hours (1.121E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.342 5 1000 
 Water 41.1 360 1000 
 Soil 58.5 720 1000 
 Sediment 0.0789 3.24e+003 0 
 Persistence Time: 440 hr

Click to predict properties on the Chemicalize site

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