2,4,5-TRIMETHYLPHENOL C9H12O structure – Flashcards

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Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 232.0±0.0 °C at 760 mmHg
Flash Point 102.3±8.4 °C
Molar Refractivity 42.6±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 36.2±3.0 dyne/cm
Molar Volume 136.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      72 °C Alfa Aesar
      72 °C Jean-Claude Bradley Open Melting Point Dataset 1354, 19788
      72 °C Alfa Aesar H50427
    • Experimental Boiling Point:

      232 °C Alfa Aesar
      232 °C Alfa Aesar H50427
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar H50427
      34 Alfa Aesar H50427
      8 Alfa Aesar H50427
      Danger Alfa Aesar H50427
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50427
      H314 Alfa Aesar H50427
      P280-P305+P351+P338-P309-P310 Alfa Aesar H50427
  • Gas Chromatography
    • Retention Index (Kovats):

      1241 (estimated with error: 70) NIST Spectra mainlib_3346, replib_249710, replib_162376
    • Retention Index (Normal Alkane):

      1223.4 (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: 10 K/min; Start T: 60 C; End T: 260 C; End time: 8 min; Start time: 2 min; CAS no: 496786; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ai-Nong, Y.; Bao-Guo, S., Flavour substances of Chinese traditional smoke-cured bacon, Food Chem., 89, 2005, 227-233.) NIST Spectra nist ri
      1228.3 (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: 496786; 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
      1239.8 (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: 496786; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 102.3±8.4 °C
Index of Refraction: 1.536
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.00
ACD/KOC (pH 5.5): 652.28
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.98
ACD/KOC (pH 7.4): 651.99
Polar Surface Area: 20 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 136.7±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) = 3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0109 (Modified Grain method)
 MP (exp database): 72 deg C
 BP (exp database): 232 deg C
 VP (exp database): 6.79E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0198 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 667.6
 log Kow used: 3.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1761.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.53E-007 atm-m3/mole
 Group Method: 8.10E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.926E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.15 (KowWin est)
 Log Kaw used: -4.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.662
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9625
 Biowin2 (Non-Linear Model) : 0.9762
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5120
 Biowin6 (MITI Non-Linear Model): 0.5607
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3894
 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): 2.64 Pa (0.0198 mm Hg)
 Log Koa (Koawin est ): 7.662
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.14E-006 
 Octanol/air (Koa) model: 1.13E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.1E-005 
 Mackay model : 9.09E-005 
 Octanol/air (Koa) model: 0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.2915 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.978 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.6E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1186
 Log Koc: 3.074 

 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 = 1.729 (BCF = 53.59)
 log Kow used: 3.15 (estimated)

 Volatilization from Water:
 Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 844.8 hours (35.2 days)
 Half-Life from Model Lake : 9313 hours (388.1 days)

 Removal In Wastewater Treatment:
 Total removal: 7.23 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.05 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0891 1.96 1000 
 Water 19 900 1000 
 Soil 80.3 1.8e+003 1000 
 Sediment 0.607 8.1e+003 0 
 Persistence Time: 1.03e+003 hr




 

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