Dimethylamine C2H7N structure – Flashcards

Flashcard maker : Maxim Beck

Molecular Formula C2H7N
Average mass 45.084 Da
Density 0.6±0.1 g/cm3
Boiling Point 6.1±3.0 °C at 760 mmHg
Flash Point -56.1±8.8 °C
Molar Refractivity 14.9±0.3 cm3
Polarizability 5.9±0.5 10-24cm3
Surface Tension 15.5±3.0 dyne/cm
Molar Volume 70.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -92 °C Oxford University Chemical Safety Data (No longer updated) More details
      -92 °C Jean-Claude Bradley Open Melting Point Dataset 13102, 16011
      -92.2 °C Jean-Claude Bradley Open Melting Point Dataset 22407
      -37 °C SynQuest 66318, 3131-1-X3
      -93 °C LabNetwork LN00164054
      -96 °C FooDB FDB012589
    • Experimental Boiling Point:

      44 F (6.6667 °C)
      NIOSH IP8750000
      7.4 °C Oxford University Chemical Safety Data (No longer updated) More details
      60 °C Alfa Aesar H27665
      52 °C SynQuest 66318, 3131-1-X3
      60 °C Oakwood
      [051280]
      60 °C LabNetwork LN00164054
      7 °C FooDB FDB012589
    • Experimental Ionization Potent:

      8.24 Ev NIOSH IP8750000
    • Experimental Vapor Pressure:

      1.7 atm (1292 mmHg)
      NIOSH IP8750000
    • Experimental LogP:

      -0.38 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      20 F (-6.6667 °C)
      (Gas, Liquid, None) NIOSH IP8750000
      -6 °C Oxford University Chemical Safety Data (No longer updated) More details
      5 °C Alfa Aesar
      -36 °C Alfa Aesar
      15 °C Alfa Aesar
      5 °F (-15 °C)
      Alfa Aesar H27261
      15 °F (-9.4444 °C)
      Alfa Aesar 43261, 31458
      -36 °F (-37.7778 °C)
      Alfa Aesar H27665
      16 °C SynQuest 66318, 3131-1-X3
      16 °C Oakwood
      [044754]
      -36 °C Oakwood
      [051280]
      -36 °C LabNetwork LN00164054
    • Experimental Freezing Point:

      -134 F (-92.2222 °C)
      NIOSH IP8750000
    • Experimental Gravity:

      0.775 g/mL Alfa Aesar H27261
      0.89 g/mL Alfa Aesar 43261, 31458
      0.85 g/mL Alfa Aesar H27665
      0.89 g/mL SynQuest 3131-1-X3
      0.89 g/mL Oakwood
      [044754]
      0.85 g/mL Oakwood
      [051280]
      0.89 g/mL Fluorochem 044754
      0.85 g/mL Fluorochem
      0.775 g/l Fluorochem 044754
      0.85 g/l Fluorochem 051280
    • Experimental Refraction Index:

      1.37 Alfa Aesar 43261, 31458
      1.37 SynQuest 66318, 3131-1-X3
  • Miscellaneous
    • Appearance:

      Colorless gas with an ammonia- or fish-like odor. [Note: A liquid below 44F. Shipped as a liquefied compressed gas.] NIOSH IP8750000
      colourless gas with strong ammonia-like smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Generally used as a solution in water at concentrationsup to around 40%. Extremely flammable in the pure form. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 698 mg kg-1, ORL-GPG LD50 240 mg kg-1, IPR-MUS LD50 736 mg kg-1, ORL-RBT LD50 240 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-19-36/37 Alfa Aesar H27665
      11-20-37/38-41 Alfa Aesar 31458, 43261
      11-23/24/25-37/38-39/23/24/25-41 Alfa Aesar H27261
      3 Alfa Aesar 31458, 43261, H27261, H27665
      4-9-16-20-23-26-27-33-36/37/39-45-60 Alfa Aesar H27261
      9-16-23-26-33-39-60 Alfa Aesar H27665
      9-16-23-26-36/37/39 Alfa Aesar 31458, 43261
      Danger Alfa Aesar 31458, 43261, H27261, H27665
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar 31458, 43261
      H225-H311-H331-H370-H314 Alfa Aesar H27261
      H225-H314-H351-H335-H336-EUH019 Alfa Aesar H27665
      H225-H331-H318-H302-H315-H335 Alfa Aesar 31458, 43261
      Highly Flammable/Corrosive/Hygroscopic SynQuest 3131-1-X3, 66318
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H27665
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 31458, 43261
      P210-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar H27261
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately (liquid)/Frostbite Skin: Water flush immediately (liquid)/Frostbite Breathing: Respiratory support NIOSH IP8750000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH IP8750000
    • Symptoms:

      Irritation nose, throat; sneezing, cough, dyspnea (breathing difficulty); pulmonary edema; conjunctivitis; dermatitis; liquid: frostbite NIOSH IP8750000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH IP8750000
    • Incompatibility:

      Strong oxidizers, chlorine, mercury, acraldehyde, fluorides, maleic anhydride, aluminum, brass, copper, zinc NIOSH IP8750000
    • Personal Protection:

      Skin: Prevent skin contact (liquid)/Frostbite Eyes: Prevent eye contact (liquid)/Frostbite Wash skin: When contaminated (liquid) Remove: When wet (flammable) Change: No recommendation Provide: Eyewash
      (liquid), Quick drench (liquid), Frostbite wash NIOSH IP8750000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (18 mg/m 3 ) OSHA PEL : TWA 10 ppm (18 mg/m 3 ) NIOSH IP8750000
  • Gas Chromatography
    • Retention Index (Kovats):

      419 (estimated with error: 83) NIST Spectra mainlib_291481, replib_158546, replib_229435
      405 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 124403; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor’eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) NIST Spectra nist ri
      434 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 124403; Active phase: Apiezon L; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L., Gas Chromatographic Method of Identification of n-Aliphatic Amines Through the Use of Donor-Acceptor Interaction with Phosphate, Chromatographia, 6(12), 1973, 508-513.) NIST Spectra nist ri
      458 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.26 m; Column type: Packed; Start T: 130 C; CAS no: 124403; Active phase: Apiezon L; Substrate: Teflon-Haloport; Data type: Kovats RI; Authors: Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 13, 1964, 327-336.) NIST Spectra nist ri
      646 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 124403; 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
      650 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 124403; 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):

      434 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 124403; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      425 (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: 124403; 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
    • Retention Index (Linear):

      426 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 124403; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Volatiles from leaves, fruits, and virgin oil from Olea europaea Cv. Olivastra Seggianese from Italy, J. Agric. Food Chem., 51, 2003, 1382-1386.) NIST Spectra nist ri

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

Density: 0.6±0.1 g/cm3
Boiling Point: 6.1±3.0 °C at 760 mmHg
Vapour Pressure: 1520.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.4±0.0 kJ/mol
Flash Point: -56.1±8.8 °C
Index of Refraction: 1.344
Molar Refractivity: 14.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 5.9±0.5 10-24cm3
Surface Tension: 15.5±3.0 dyne/cm
Molar Volume: 70.4±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) = -0.17
 Log Kow (Exper. database match) = -0.38
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 16.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -106.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -92.2 deg C
 BP (exp database): 6.8 deg C
 VP (exp database): 1.52E+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: -0.38 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.63e+006 mg/L (40 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) = 1630000.00
 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 : 1.66E-005 atm-m3/mole
 Group Method: 1.81E-005 atm-m3/mole
 Exper Database: 1.77E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.508E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.38 (exp database)
 Log Kaw used: -3.140 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.760
 Log Koa (experimental database): 2.000

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8799
 Biowin2 (Non-Linear Model) : 0.9701
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1240 (weeks )
 Biowin4 (Primary Survey Model) : 3.8260 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6121
 Biowin6 (MITI Non-Linear Model): 0.7268
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8542
 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): 2.03E+005 Pa (1.52E+003 mm Hg)
 Log Koa (Exp database): 2.000
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-011 
 Octanol/air (Koa) model: 2.45E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-010 
 Mackay model : 1.18E-009 
 Octanol/air (Koa) model: 1.96E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 65.5296 E-12 cm3/molecule-sec
 Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.959 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.59E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.4
 Log Koc: 1.127 

 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: -0.38 (expkow database)

 Volatilization from Water:
 Henry LC: 1.77E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 22.89 hours
 Half-Life from Model Lake : 306.1 hours (12.75 days)

 Removal In Wastewater Treatment:
 Total removal: 2.81 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 0.98 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.712 3.78 1000 
 Water 48.9 360 1000 
 Soil 50.3 720 1000 
 Sediment 0.0898 3.24e+003 0 
 Persistence Time: 304 hr




 

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