Ethanolamine C2H7NO structure – Flashcards

Flashcard maker : Alexander Rose

C2H7NO structure
Molecular Formula C2H7NO
Average mass 61.083 Da
Density 1.0±0.1 g/cm3
Boiling Point 170.9±0.0 °C at 760 mmHg
Flash Point 93.3±0.0 °C
Molar Refractivity 16.4±0.3 cm3
Polarizability 6.5±0.5 10-24cm3
Surface Tension 39.7±3.0 dyne/cm
Molar Volume 62.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      10 °C Alfa Aesar
      10-12 °C Oxford University Chemical Safety Data (No longer updated) More details
      11 °C Jean-Claude Bradley Open Melting Point Dataset 15228
      10.3 °C Jean-Claude Bradley Open Melting Point Dataset 26436
      10 °C Jean-Claude Bradley Open Melting Point Dataset 7027
      10 °C Alfa Aesar 22793, 36260, A11697
      10 °C Oakwood 043400
      10-11 °C (Literature) LabNetwork LN00189265
      10.5 °C FooDB FDB000769
    • Experimental Boiling Point:

      169-170 °C Alfa Aesar
      339 F (170.5556 °C)
      NIOSH KJ5775000
      170 °C Oxford University Chemical Safety Data (No longer updated) More details
      169-170 °C Alfa Aesar 22793, 36260, A11697
      69-70 °C / 10 mm (209.0637-210.4354 °C / 760 mmHg)
      Oakwood 043400
      170 °C (Literature) LabNetwork LN00189265
      171 °C FooDB FDB000769
    • Experimental Ionization Potent:

      8.96 Ev NIOSH KJ5775000
    • Experimental Vapor Pressure:

      0.4 mmHg NIOSH KJ5775000
    • Experimental Flash Point:

      93 °C Alfa Aesar
      186 F (85.5556 °C)
      NIOSH KJ5775000
      85 °C Oxford University Chemical Safety Data (No longer updated) More details
      93 °C Alfa Aesar
      93 °F (33.8889 °C)
      Alfa Aesar 22793, 36260, A11697
      86 °C Oakwood 043400
      93 °C LabNetwork LN00189265
    • Experimental Freezing Point:

      51 F (10.5556 °C)
      NIOSH KJ5775000
    • Experimental Gravity:

      20 g/mL Merck Millipore 845014, 179, 1173
      20 g/l Merck Millipore 845014, 179, 1173, 800849
      1.012 g/mL Alfa Aesar 22793, 36260, A11697
      1.012 g/mL Oakwood 043400
    • Experimental Refraction Index:

      1.454 Alfa Aesar A11697, 36260, 22793
      20 FooDB FDB000769
    • Experimental Solubility:

      Miscible NIOSH KJ5775000
  • Miscellaneous
    • Appearance:

      Colorless, viscous liquid or solid (below 51F) with an unpleasant, ammonia-like odor. NIOSH KJ5775000
      colourless liquid with an odour of ammonia Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-29622]
    • Stability:

      Stable. Flammable; incompatible with strong oxidizing agents,strong acids. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2100 mg kg-1, SKN-RAT LD50 1500 mg kg-1, IPR-RAT LD50 981 mg kg-1, IVN-RAT LD50 800 mg kg-1, ORL-MUS LD50 700 mg kg-1, ORL-RBT LD50 1000 mg kg-1, SKN-RBT LD50 1 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-29622]
      20/21/22-34 Alfa Aesar 22793, 36260, A11697
      20/21/36/37/39 Novochemy
      [NC-29622]
      26-36/37/39-45 Alfa Aesar 22793, 36260, A11697
      8 Alfa Aesar 22793, 36260, A11697
      Danger Alfa Aesar 22793, 36260, A11697
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar 22793, 36260, A11697
      GHS07; GHS09 Novochemy
      [NC-29622]
      H304; H403 Novochemy
      [NC-29622]
      H314-H302-H312-H332 Alfa Aesar 22793, 36260, A11697
      IRRITANT Matrix Scientific 090459
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 22793, 36260, A11697
      P305+P351+P338; P376; P270 Novochemy
      [NC-29622]
      R22 Novochemy
      [NC-29622]
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-29622]
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KJ5775000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KJ5775000
    • Symptoms:

      Irritation eyes, skin, respiratory system; drowsiness NIOSH KJ5775000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH KJ5775000
    • Incompatibility:

      Strong oxidizers, strong acids, iron [Note: May attack copper, brass, and rubber.] NIOSH KJ5775000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH KJ5775000
    • Exposure Limits:

      NIOSH REL : TWA 3 ppm (8 mg/m 3 ) ST 6 ppm (15 mg/m 3 ) OSHA PEL ?: TWA 3 ppm (6 mg/m 3 ) NIOSH KJ5775000
  • Gas Chromatography
    • Retention Index (Kovats):

      706 (estimated with error: 89) NIST Spectra mainlib_228293, replib_168
      1402 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 141435; 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
      1411 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 141435; 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
      1413 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 141435; 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
      1427 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 141435; 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
      1450 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 141435; 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
      1470 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 141435; 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):

      698 (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: 141435; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 170.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 62.7±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) = -1.61
 Log Kow (Exper. database match) = -1.31
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 129.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.409 (Mean VP of Antoine & Grain methods)
 MP (exp database): 10.5 deg C
 BP (exp database): 171 deg C
 VP (exp database): 4.04E-01 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: -1.31 (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 : 3.68E-010 atm-m3/mole
 Group Method: 9.96E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.287E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.31 (exp database)
 Log Kaw used: -7.823 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.513
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0310
 Biowin2 (Non-Linear Model) : 0.9875
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2486 (weeks )
 Biowin4 (Primary Survey Model) : 3.9323 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8237
 Biowin6 (MITI Non-Linear Model): 0.9122
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1981
 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): 53.9 Pa (0.404 mm Hg)
 Log Koa (Koawin est ): 6.513
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.57E-008 
 Octanol/air (Koa) model: 8E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.01E-006 
 Mackay model : 4.46E-006 
 Octanol/air (Koa) model: 6.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.8449 E-12 cm3/molecule-sec
 Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.581 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.23E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -1.31 (expkow database)

 Volatilization from Water:
 Henry LC: 9.96E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.594E+006 hours (1.914E+005 days)
 Half-Life from Model Lake : 5.012E+007 hours (2.088E+006 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 0.00234 7.16 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 578 hr




 

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