2-Aminopropane C3H9N structure

Flashcard maker : Dennis Jennings

Molecular Formula C3H9N
Average mass 59.110 Da
Density 0.7±0.1 g/cm3
Boiling Point 30.9±8.0 °C at 760 mmHg
Flash Point -32.2±0.0 °C
Molar Refractivity 19.4±0.3 cm3
Polarizability 7.7±0.5 10-24cm3
Surface Tension 22.0±3.0 dyne/cm
Molar Volume 82.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -101 °C Alfa Aesar
      -95 °C Jean-Claude Bradley Open Melting Point Dataset 13115
      -95.13 °C Jean-Claude Bradley Open Melting Point Dataset 21295
      -101 °C Jean-Claude Bradley Open Melting Point Dataset 7384
      -101 °C Alfa Aesar A15044
      -101 °C LabNetwork LN00195372
      -95.1 °C FooDB FDB009650
    • Experimental Boiling Point:

      33-34 °C Alfa Aesar
      91 F (32.7778 °C)
      NIOSH NT8400000
      34 °C Food and Agriculture Organization of the United Nations 2-Aminopropane
      32 °C Arkema
      [ARK12]
      ,
      [ARK13]
      53 °C Arkema
      [ARK12]
      ,
      [ARK13]
      33-34 °C Alfa Aesar A15044
      33-34 °C Oakwood 094589
      33-34 °C LabNetwork LN00195372
    • Experimental Ionization Potent:

      8.72 Ev NIOSH NT8400000
    • Experimental Vapor Pressure:

      460 mmHg NIOSH NT8400000
    • Experimental Flash Point:

      -32 °C Alfa Aesar
      -32 °C Alfa Aesar
      -32 °F (-35.5556 °C)
      Alfa Aesar A15044
      -18 °C Oakwood 094589
      -20 °C LabNetwork LN00195372
    • Experimental Freezing Point:

      -150 F (-101.1111 °C)
      NIOSH NT8400000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1750, 4487
      0 g/mL Arkema
      [ARK12]
      ,
      [ARK12]
      ,
      [ARK13]
      ,
      [ARK13]
      20 g/l Merck Millipore 1750, 4487, 845053, 807476
      0.691 g/mL Alfa Aesar A15044
      0.688 g/mL Oakwood 094589
      0.72 g/mL Fluorochem 094589
      0.69 g/l Fluorochem 094589
    • Experimental Refraction Index:

      1.3746 Alfa Aesar A15044
      1.367-1.373 Food and Agriculture Organization of the United Nations 2-Aminopropane
    • Experimental Solubility:

      Miscible NIOSH NT8400000
  • Miscellaneous
    • Appearance:

      Colorless liquid with an ammonia-like odor. [Note: A gas above 91F.] NIOSH NT8400000
      Colourless to yellow liquid; Fishy ammonia aroma Food and Agriculture Organization of the United Nations 2-Aminopropane
    • Safety:

      12-36/37/38 Alfa Aesar A15044
      16-26-29 Alfa Aesar A15044
      3 Alfa Aesar A15044
      Danger Alfa Aesar A15044
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15044
      DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar A15044
      H224-H315-H319-H335 Alfa Aesar A15044
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15044
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH NT8400000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH NT8400000
    • Symptoms:

      Irritation eyes, skin, nose, throat; pulmonary edema; visual disturbance; eye, skin burns; dermatitis NIOSH NT8400000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH NT8400000
    • Incompatibility:

      Strong acids, strong oxidizers, aldehydes, ketones, epoxides NIOSH NT8400000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH NT8400000
    • Exposure Limits:

      NIOSH REL : See Appendix D OSHA PEL ?: TWA 5 ppm (12 mg/m 3 ) NIOSH NT8400000
  • Gas Chromatography
    • Retention Index (Kovats):

      498 (estimated with error: 83) NIST Spectra mainlib_341956, replib_154506, replib_229257
      469 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 75310; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
      468 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 75310; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
      477 (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: 75310; Active phase: Apiezon L; Carrier gas: N2 or He; Substrate: Chromosorb G, AW; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Kapustin, Yu.P.; Golovnya, P.B., Retention indices of some isoaliphatic and heterocyclic nitrogenous bases, Zh. Anal. Khim., 31, 1976, 1378-1380.) NIST Spectra nist ri
      710 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 75310; 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
      725 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 75310; 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
      740 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 75310; 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., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 75310; 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
      743 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 75310; 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):

      465 (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: 75310; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75310; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      469 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 75310; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) 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: 30.9±8.0 °C at 760 mmHg
Vapour Pressure: 607.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.8±0.0 kJ/mol
Flash Point: -32.2±0.0 °C
Index of Refraction: 1.389
Molar Refractivity: 19.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 82.1±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) = 0.27
 Log Kow (Exper. database match) = 0.26
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 47.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 592 (Mean VP of Antoine & Grain methods)
 MP (exp database): -95.1 deg C
 BP (exp database): 31.7 deg C
 VP (exp database): 5.80E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.381e+005
 log Kow used: 0.26 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: DORIGAN,J ET AL. (1976) @2ND

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.5379e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: DORIGAN,J ET AL. (1976) @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.51E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.494E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.26 (exp database)
 Log Kaw used: -2.734 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.994
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8732
 Biowin2 (Non-Linear Model) : 0.9637
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0930 (weeks )
 Biowin4 (Primary Survey Model) : 3.8057 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5197
 Biowin6 (MITI Non-Linear Model): 0.6163
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6884
 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): 7.73E+004 Pa (580 mm Hg)
 Log Koa (Koawin est ): 2.994
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.88E-011 
 Octanol/air (Koa) model: 2.42E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.4E-009 
 Mackay model : 3.1E-009 
 Octanol/air (Koa) model: 1.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.3766 E-12 cm3/molecule-sec
 Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.260 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.25E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.32
 Log Koc: 1.420 

 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: 0.26 (expkow database)

 Volatilization from Water:
 Henry LC: 4.51E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 10.77 hours
 Half-Life from Model Lake : 181.9 hours (7.579 days)

 Removal In Wastewater Treatment:
 Total removal: 4.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 2.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.52 6.52 1000 
 Water 48.9 360 1000 
 Soil 49.5 720 1000 
 Sediment 0.091 3.24e+003 0 
 Persistence Time: 272 hr




 

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