Dipropylamine C6H15N structure – Flashcards

Flashcard maker : Linda Lynch

Molecular Formula C6H15N
Average mass 101.190 Da
Density 0.7±0.1 g/cm3
Boiling Point 108.8±0.0 °C at 760 mmHg
Flash Point 3.9±0.0 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 136.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -63 °C TCI D0930
      -40 °C Oxford University Chemical Safety Data (No longer updated) More details
      -40 °C Jean-Claude Bradley Open Melting Point Dataset 16029
      -63 °C Jean-Claude Bradley Open Melting Point Dataset 13348, 20116, 6950
      -63 °C Alfa Aesar L15808
      -63 °C SynQuest 3131-1-18
      -63 °C LabNetwork LN00225878
      -63 °C FooDB FDB003929
    • Experimental Boiling Point:

      108-110 °C Oxford University Chemical Safety Data (No longer updated) More details
      109-110 °C Alfa Aesar L15808
      105-110 °C SynQuest 3131-1-18
      105-110 °C (Literature) LabNetwork LN00225878
    • Experimental Flash Point:

      7 °C Oxford University Chemical Safety Data (No longer updated) More details
      7 °C Alfa Aesar
      7 °F (-13.8889 °C)
      Alfa Aesar L15808
      7 °C SynQuest 3131-1-18
      7 °C LabNetwork LN00225878
    • Experimental Gravity:

      20 g/mL Merck Millipore 1109
      20 g/l Merck Millipore 1109, 803548
      0.738 g/mL Alfa Aesar L15808
      0.74 g/mL SynQuest 3131-1-18
    • Experimental Refraction Index:

      1.405 Alfa Aesar L15808
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -63 °C TCI
      -63 °C TCI D0930
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 300 mg kg-1, SKN-RBT LD50 925 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-16-26-36/37/39-45 Alfa Aesar L15808
      11-20/21/22-35 Alfa Aesar L15808
      16-26-36/37/39-45 Alfa Aesar L15808
      3 Alfa Aesar L15808
      CORROSIVE / FLAMMABLE / HARMFUL Alfa Aesar L15808
      Danger Alfa Aesar L15808
      H225-H314-H302-H312-H332 Alfa Aesar L15808
      Highly Flammable/Corrosive/Harmful/Lachrymatory/Hygroscopic SynQuest 3131-1-18
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L15808
      Safety glasses, gloves (rubber), good ventilation. Removesources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      816 (estimated with error: 83) NIST Spectra mainlib_233533, replib_228163, replib_290912
      750 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 142847; 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
      752 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 142847; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 142847; 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
      742.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 142847; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 142847; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      744 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 142847; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      746 (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: 142847; 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., 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: 142847; 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., 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: 142847; 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
      748 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 142847; 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
      894 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 142847; 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
      900 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 142847; 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
      901 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 142847; 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
      904 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 142847; 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
      905 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 142847; 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
      910 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 142847; 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):

      748 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 142847; 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
      745 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 142847; 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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 108.8±0.0 °C at 760 mmHg
Vapour Pressure: 25.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±0.0 kJ/mol
Flash Point: 3.9±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 136.4±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) = 1.79
 Log Kow (Exper. database match) = 1.67
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 116.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 25 (Mean VP of Antoine & Grain methods)
 MP (exp database): -63 deg C
 BP (exp database): 109.3 deg C
 VP (exp database): 2.01E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.429e+004
 log Kow used: 1.67 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.51e+004 mg/L (25 deg C)
 Exper. Ref: KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39761 mg/L
 Wat Sol (Exper. database match) = 35100.00
 Exper. Ref: KUHNE,R ET AL. (1995)

 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: 5.23E-005 atm-m3/mole
 Exper Database: 5.10E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.516E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.67 (exp database)
 Log Kaw used: -2.681 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.351
 Log Koa (experimental database): 3.590

 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) : 0.6429
 Biowin6 (MITI Non-Linear Model): 0.7459
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9582
 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): 2.68E+003 Pa (20.1 mm Hg)
 Log Koa (Exp database): 3.590
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-009 
 Octanol/air (Koa) model: 9.55E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-008 
 Mackay model : 8.96E-008 
 Octanol/air (Koa) model: 7.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.0003 E-12 cm3/molecule-sec
 Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.475 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.5E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 155.1
 Log Koc: 2.191 

 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 = 0.586 (BCF = 3.854)
 log Kow used: 1.67 (expkow database)

 Volatilization from Water:
 Henry LC: 5.1E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 12.57 hours
 Half-Life from Model Lake : 221.5 hours (9.23 days)

 Removal In Wastewater Treatment:
 Total removal: 4.65 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 2.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.567 2.95 1000 
 Water 36.6 360 1000 
 Soil 62.7 720 1000 
 Sediment 0.0965 3.24e+003 0 
 Persistence Time: 326 hr




 

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