Triethanolamine C6H15NO3 structure – Flashcards

Flashcard maker : Owen Clarke

C6H15NO3 structure
Molecular Formula C6H15NO3
Average mass 149.188 Da
Density 1.2±0.1 g/cm3
Boiling Point 335.4±0.0 °C at 760 mmHg
Flash Point 185.0±0.0 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 55.0±3.0 dyne/cm
Molar Volume 127.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      19-21 °C Alfa Aesar
      18-21 °C Oxford University Chemical Safety Data (No longer updated) More details
      19.5 °C Jean-Claude Bradley Open Melting Point Dataset 15111
      20.5 °C Jean-Claude Bradley Open Melting Point Dataset 26448
      20 °C Jean-Claude Bradley Open Melting Point Dataset 8616
      19-21 °C Alfa Aesar L04486
      20.5 °C FooDB FDB010410
    • Experimental Boiling Point:

      190-193 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      206-207 °C / 15 mm (378.8573-380.1856 °C / 760 mmHg)
      Alfa Aesar L04486
    • Experimental Flash Point:

      185 °C Oxford University Chemical Safety Data (No longer updated) More details
      185 °C Alfa Aesar
      185 °F (85 °C)
      Alfa Aesar L04486
    • Experimental Gravity:

      1.124 g/mL Alfa Aesar L04486
    • Experimental Refraction Index:

      1.4835 Alfa Aesar L04486
  • Miscellaneous
    • Appearance:

      viscous colourless or light yellow liquid or white solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents and acids.Light and air sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4920 mg kg-1 , IPR-MUS LD50 1450 mg kg-1, ORL-GPG LD50 5300 mg kg-1, ORL-RBT LD50 5160 mg kg-1, ORL-MUS LD50 7400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-26-37-60 Alfa Aesar L04486
      36/38 Alfa Aesar L04486
      36-37 Alfa Aesar L04486
      H315-H319 Alfa Aesar L04486
      IRRITANT Matrix Scientific 099578
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L04486
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L04486
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L04486
      WARNING: Irritates skin and eyes Alfa Aesar L04486
  • Gas Chromatography
    • Retention Index (Kovats):

      1395 (estimated with error: 89) NIST Spectra mainlib_249793, replib_379855, replib_150436, replib_229479, replib_258084

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 185.0±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 64 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 127.3±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) = -2.48
 Log Kow (Exper. database match) = -1.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 310.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 83.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.38E-006 (Modified Grain method)
 MP (exp database): 20.5 deg C
 BP (exp database): 335.4 deg C
 VP (exp database): 3.59E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.18E-012 atm-m3/mole
 Group Method: 3.38E-019 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.00 (exp database)
 Log Kaw used: -9.767 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.767
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9474
 Biowin2 (Non-Linear Model) : 0.8830
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0946 (weeks )
 Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9634
 Biowin6 (MITI Non-Linear Model): 0.9511
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3155
 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): 0.000479 Pa (3.59E-006 mm Hg)
 Log Koa (Koawin est ): 8.767
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00627 
 Octanol/air (Koa) model: 0.000144 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.185 
 Mackay model : 0.334 
 Octanol/air (Koa) model: 0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 110.5347 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.161 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.259 (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: -1.00 (expkow database)

 Volatilization from Water:
 Henry LC: 4.18E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.711E+008 hours (7.128E+006 days)
 Half-Life from Model Lake : 1.866E+009 hours (7.777E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.000105 2.32 1000 
 Water 39 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr


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