Trimethylamine C3H9N structure

Flashcard maker : Amber Moore

C3H9N structure
Molecular Formula C3H9N
Average mass 59.110 Da
Density 0.7±0.1 g/cm3
Boiling Point 2.8±3.0 °C at 760 mmHg
Flash Point -61.7±4.7 °C
Molar Refractivity 19.7±0.3 cm3
Polarizability 7.8±0.5 10-24cm3
Surface Tension 18.6±3.0 dyne/cm
Molar Volume 85.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -2 °C Alfa Aesar
      -117 °C Oxford University Chemical Safety Data (No longer updated) More details
      -117 °C Jean-Claude Bradley Open Melting Point Dataset 15962
      -117.08 °C Jean-Claude Bradley Open Melting Point Dataset 22278
      -2 °C Alfa Aesar 43282
      -117 °C SynQuest 56205, 3132-1-05
    • Experimental Boiling Point:

      30 °C Alfa Aesar
      37 F (2.7778 °C)
      NIOSH PA0350000
      3-4 °C Food and Agriculture Organization of the United Nations Trimethylamine
      2.9 °C Oxford University Chemical Safety Data (No longer updated) More details
      30 °C Alfa Aesar 43282
      3-4 °C SynQuest 56205, 3132-1-05
    • Experimental Ionization Potent:

      7.82 Ev NIOSH PA0350000
    • Experimental Vapor Pressure:

      13.3 mmHg SynQuest
      13.3 °C SynQuest 56205
      13.3 mmHg SynQuest 56205, 3132-1-05
    • Experimental Flash Point:

      20 F (-6.6667 °C)
      (Gas, Liquid, None) NIOSH PA0350000
      -6 °C Oxford University Chemical Safety Data (No longer updated) More details
      -20 °C Alfa Aesar
      -20 °F (-28.8889 °C)
      Alfa Aesar H27324, 43282
      -7 °C SynQuest 56205, 3132-1-05
    • Experimental Freezing Point:

      -179 F (-117.2222 °C)
      NIOSH PA0350000
    • Experimental Gravity:

      20 g/mL SynQuest 3132-1-05
      0.75 g/mL Alfa Aesar H27324
      0.85 g/mL Alfa Aesar H32899
      0.63 g/mL SynQuest 3132-1-05
  • Miscellaneous
    • Appearance:

      Colorless gas with a fishy, amine odor. [Note: A liquid below 37F. Shipped as a liquefied compressed gas.] NIOSH PA0350000
      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
      Colourless gas; Pungent fishy odour at low concentration Food and Agriculture Organization of the United Nations Trimethylamine
    • Stability:

      Stable. Incompatible with a wide variety of materials, includingbases, acids, oxidizing agents, brass, zinc, magnesium, aluminium, mercury, mercury oxides, acid chlorides, acid anhydrides. Hygroscopic
      .Highly flammable. Readily forms explosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, UNR-RAT LD50 535 mg kg-1, IVN-MUS LD50 90 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-19-20-37/38-41 Alfa Aesar H32899
      11-20/22-34-37-67 Alfa Aesar H27324
      12-20-37/38-41 Alfa Aesar 43282
      16-26-39 Alfa Aesar 43282
      26-36/37/39 Alfa Aesar H32899
      3 Alfa Aesar 43282, H27324, H32899
      9-15-16-23-26-33-36/37/39-45-60 Alfa Aesar H27324
      Danger Alfa Aesar 43282, H27324, H32899
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar 43282
      H224-H318-H332-H335-H315 Alfa Aesar 43282
      H224-H318-H332-H335-H315-EUH019 Alfa Aesar H32899
      H225-H314-H302-H335-H336 Alfa Aesar H27324
      Highly flammable/Harmful/Irritant SynQuest 3132-1-05, 56205
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H27324
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 43282, H32899
      R12,R18,R20/21/22,R36/37/38,R44 SynQuest 3132-1-05, 56205
      S9,S16,S24/25,S26,S33,S36/37/39,S38,S45,S47 SynQuest 3132-1-05, 56205
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately (liquid/solution)/Frostbite Skin: Water flush immediately (liquid/solution)/Frostbite Breathing: Respiratory support Swallow: Medical attention immediately (solution) NIOSH PA0350000
    • Exposure Routes:

      inhalation, ingestion (solution), skin and/or eye contact NIOSH PA0350000
    • Symptoms:

      Irritation eyes, skin, nose, throat, respiratory system; cough, dyspnea (breathing difficulty), delayed pulmonary edema; blurred vision, corneal necrosis; skin burns; liquid: frostbite NIOSH PA0350000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH PA0350000
    • Incompatibility:

      Strong oxidizers (including bromine), ethylene oxide, nitrosating agents (e.g., sodium nitrite), mercury, strong acids [Note: Corrosive to many metals (e.g., zinc, brass, aluminum, copper).] NIOSH PA0350000
    • Personal Protection:

      Skin: Prevent skin contact (liquid/solution)/Frostbite Eyes: Prevent eye contact (liquid/solution)/Frostbite Wash skin: When contaminated (solution) Remove: When wet (flammable) Change: No recommendat
      ion Provide: Eyewash (liquid/solution), Quick drench (liquid/solution), Frostbite wash NIOSH PA0350000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (24 mg/m 3 ) ST 15 ppm (36 mg/m 3 ) OSHA PEL ?: none NIOSH PA0350000
  • Gas Chromatography
    • Retention Index (Kovats):

      369 (estimated with error: 83) NIST Spectra mainlib_233394, replib_236194, replib_290812
      570 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 75503; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      576 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 75503; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      518 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75503; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      503 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75503; Active phase: Nonpolar; Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      500.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 75503; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      546 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 75503; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      554 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 75503; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      561 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 75503; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      570 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; End time: 9.5 min; Start time: 3 min; CAS no: 75503; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 1216, 2009, 6424-6432.) NIST Spectra nist ri
      610 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min) => 3C/min => 190C =>10C/min =>250C(5min); CAS no: 75503; Active phase: CP-Wax 52CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H., Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk, Food Chem., 68, 2000, 167-174.) NIST Spectra nist ri
    • Retention Index (Linear):

      479 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 5C(8min) =>3C/min =>20C =>10C/min =>150C(10min); CAS no: 75503; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bonaiti, C.; Irlinger, F.; Spinnler, H.E.; Engel, E., An iterative sensory procedure to select odor-active associations in complex consortia of microorganisms: application to the construction of a cheese model, J. Dairy Sci., 88, 2005, 1671-1684.) NIST Spectra nist ri
      553 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50C(3min) =>3C/min =>100C=>10C/min => 220C (13.5min); CAS no: 75503; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ranau, R.; Steinhart, H., Identification and evaluation of volatile odor-active pollutants from different odor emission sources in the food industry, Eur. Food Res. Technol., 220, 2005, 226-231.) NIST Spectra nist ri
      609 (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: 200 C; CAS no: 75503; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri
      570 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 75503; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 2.8±3.0 °C at 760 mmHg
Vapour Pressure: 1716.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.9±0.0 kJ/mol
Flash Point: -61.7±4.7 °C
Index of Refraction: 1.378
Molar Refractivity: 19.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 85.3±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) = 0.04
 Log Kow (Exper. database match) = 0.16
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 18.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): -109.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.69E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -117.1 deg C
 BP (exp database): 2.8 deg C
 VP (exp database): 1.61E+03 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: 0.16 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8.9e+005 mg/L (30 deg C)
 Exper. Ref: SCHWEIZER,AE ET AL. (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 890000.00
 Exper. Ref: SCHWEIZER,AE ET AL. (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.65E-005 atm-m3/mole
 Group Method: 1.28E-004 atm-m3/mole
 Exper Database: 1.04E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.911E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.16 (exp database)
 Log Kaw used: -2.371 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.531
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5141
 Biowin2 (Non-Linear Model) : 0.4866
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8137 (weeks )
 Biowin4 (Primary Survey Model) : 3.4745 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4527
 Biowin6 (MITI Non-Linear Model): 0.5094
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4775
 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): 2.15E+005 Pa (1.61E+003 mm Hg)
 Log Koa (Koawin est ): 2.531
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.4E-011 
 Octanol/air (Koa) model: 8.34E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.05E-010 
 Mackay model : 1.12E-009 
 Octanol/air (Koa) model: 6.67E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 69.7944 E-12 cm3/molecule-sec
 Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.839 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.11E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.86
 Log Koc: 1.172 

 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: 0.16 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000104 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.113 hours
 Half-Life from Model Lake : 120.2 hours (5.01 days)

 Removal In Wastewater Treatment:
 Total removal: 6.83 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.68 percent
 Total to Air: 5.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.31 3.67 1000 
 Water 51.8 360 1000 
 Soil 46.8 720 1000 
 Sediment 0.096 3.24e+003 0 
 Persistence Time: 219 hr




 

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