Diisopropylamine C6H15N structure

C6H15N structure
Molecular Formula C6H15N
Average mass 101.190 Da
Density 0.7±0.1 g/cm3
Boiling Point 83.9±0.0 °C at 760 mmHg
Flash Point -6.1±0.0 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 21.0±3.0 dyne/cm
Molar Volume 137.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an ammonia- or fish-like odor. NIOSH IM4025000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents.May react violently with strong acids or oxidizers. Air sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/22-34 Alfa Aesar A10280
      16-26-36/37/39-45 Alfa Aesar A10280
      3 Alfa Aesar A10280
      Danger Alfa Aesar A10280
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A10280
      H225-H331-H314-H302 Alfa Aesar A10280
      Highly Flammable/Corrosive/Harmful/Lachrymatory/Air Sensitive/Store under Argon SynQuest 3131-1-X2, 66194
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A10280
      Safety glasses, gloves, good ventilation. Remove sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH IM4025000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH IM4025000
    • Symptoms:

      Irritation eyes, skin, respiratory system; nausea, vomiting; headache; visual disturbance NIOSH IM4025000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH IM4025000
    • Incompatibility:

      Strong oxidizers, strong acids NIOSH IM4025000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact (>5%) Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash (>5%) NIOSH IM4025000
    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (20 mg/m 3 ) [skin] OSHA PEL : TWA 5 ppm (20 mg/m 3 ) [skin] NIOSH IM4025000
  • Gas Chromatography
    • Retention Index (Kovats):

      688 (estimated with error: 83) NIST Spectra mainlib_291566, replib_229068, replib_19859
      619 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108189; Active phase: PMS-100; 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
      622 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108189; Active phase: PMS-100; 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
      629 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 108189; Active phase: PMS-100; 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
      644 (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: 108189; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, I.; Terenina, M.B.; Gutnik, S.B., Calculation of gas chromatographic retention indices of secondary amines from structural increments, Zh. Anal. Khim., 37, 1982, 294-300.) NIST Spectra nist ri
      641 (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: 108189; 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
      740 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 108189; 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
      752 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 108189; 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: 108189; 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
      756 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108189; 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
      760 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 108189; 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
      762 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 108189; 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):

      641 (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: 108189; 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: 108189; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Dependence of Gas Chromatographic Retention Indices on Dynamics Molecular Characteristics, Zh. Fiz. Khim., 73(5), 1999, 905-910, In original 905-910.) NIST Spectra nist ri
      660.5 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 5 min; CAS no: 108189; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohrbaugh, D.K., Characterization of equimolar VX-water reaction product by gas chromatography-mass spectrometry, J. Chromatogr. A, 809, 1998, 131-139.) NIST Spectra nist ri
    • Retention Index (Linear):

      655 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 270 C; Start time: 1 min; CAS no: 108189; Active phase: DB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Linear RI; Authors: Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 69, 1997, 364-372.) 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: 83.9±0.0 °C at 760 mmHg
Vapour Pressure: 74.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±0.0 kJ/mol
Flash Point: -6.1±0.0 °C
Index of Refraction: 1.402
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 137.1±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) = 1.64
 Log Kow (Exper. database match) = 1.40
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 87.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -77.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.659 (Modified Grain method)
 MP (exp database): 216-218 deg C
 BP (exp database): 83.9 deg C
 VP (exp database): 7.94E+01 mm Hg at 25 deg C
 Subcooled liquid VP: 6.15E+003 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.531e+004
 log Kow used: 1.40 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.1e+005 mg/L (25 deg C)
 Exper. Ref: PARRISH,CF (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1167e+005 mg/L
 Wat Sol (Exper. database match) = 110000.00
 Exper. Ref: PARRISH,CF (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.17E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 9.60E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.165E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (exp database)
 Log Kaw used: -2.406 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.806
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8532
 Biowin2 (Non-Linear Model) : 0.9359
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0000 (weeks )
 Biowin4 (Primary Survey Model) : 3.7450 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3447
 Biowin6 (MITI Non-Linear Model): 0.3096
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3634
 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): 8.2E+005 Pa (6.15E+003 mm Hg)
 Log Koa (Koawin est ): 3.806
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.66E-012 
 Octanol/air (Koa) model: 1.57E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.32E-010 
 Mackay model : 2.93E-010 
 Octanol/air (Koa) model: 1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.7531 E-12 cm3/molecule-sec
 Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.287 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.12E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 109
 Log Koc: 2.037 

 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 = 0.378 (BCF = 2.388)
 log Kow used: 1.40 (expkow database)

 Volatilization from Water:
 Henry LC: 9.6E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 7.161 hours
 Half-Life from Model Lake : 162.5 hours (6.77 days)

 Removal In Wastewater Treatment:
 Total removal: 6.58 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 4.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.723 2.57 1000 
 Water 42.2 360 1000 
 Soil 57 720 1000 
 Sediment 0.0954 3.24e+003 0 
 Persistence Time: 263 hr




 

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