dimethyl-n-decylamine C12H27N structure – Flashcards

Flashcard maker : Claire Forth

Molecular Formula C12H27N
Average mass 185.350 Da
Density 0.8±0.1 g/cm3
Boiling Point 230.7±3.0 °C at 760 mmHg
Flash Point 85.9±4.7 °C
Molar Refractivity 61.4±0.3 cm3
Polarizability 24.3±0.5 10-24cm3
Surface Tension 27.4±3.0 dyne/cm
Molar Volume 233.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      234 °C Oxford University Chemical Safety Data (No longer updated) More details
      234-235 °C SynQuest 77924, 3132-1-01
    • Experimental Flash Point:

      91 °C Oxford University Chemical Safety Data (No longer updated) More details
      92 °C SynQuest 77924, 3132-1-01
    • Experimental Gravity:

      0.778 g/mL SynQuest 3132-1-01
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents.Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Corrosive/Harmful/Irritant SynQuest 3132-1-01, 77924
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1263 (estimated with error: 83) NIST Spectra mainlib_234020
      1292 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon L + KF; Carrier gas: He; Phase thickness: 0.063 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Svetlova, N.I.; Golovnya, R.V., Reproducible and durable glass capillary columns with hydrogenated apiezon-l and OV-101 for the analysis of polar substances, Zh. Anal. Khim., 61(1), 1986, 127-133., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon L + KF; Phase thickness: 0.06 um; Data type: Kovats RI; Authors: Svetlova, N.I.; Samusenko, A.L.; Golovnya, R.V., Advantage of the universal equation over the linear equation for the calculation of retention parameters of homologous series in capillary chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 737-740., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon LH + KF; Carrier gas: He; Phase thickness: 0.063 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Svetlova, N.I.; Golovnya, R.V., Reproducible and durable glass capillary columns with hydrogenated apiezon-l and OV-101 for the analysis of polar substances, Zh. Anal. Khim., 61(1), 1986, 127-133.) NIST Spectra nist ri
      1293 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon L + KF; Carrier gas: He; Phase thickness: 0.063 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Svetlova, N.I.; Golovnya, R.V., Reproducible and durable glass capillary columns with hydrogenated apiezon-l and OV-101 for the analysis of polar substances, Zh. Anal. Khim., 61(1), 1986, 127-133., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon L + KF; Phase thickness: 0.06 um; Data type: Kovats RI; Authors: Svetlova, N.I.; Samusenko, A.L.; Golovnya, R.V., Advantage of the universal equation over the linear equation for the calculation of retention parameters of homologous series in capillary chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 737-740., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon LH + KF; Carrier gas: He; Phase thickness: 0.063 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Svetlova, N.I.; Golovnya, R.V., Reproducible and durable glass capillary columns with hydrogenated apiezon-l and OV-101 for the analysis of polar substances, Zh. Anal. Khim., 61(1), 1986, 127-133.) NIST Spectra nist ri
      1294 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon L + KF; Carrier gas: He; Phase thickness: 0.063 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Svetlova, N.I.; Golovnya, R.V., Reproducible and durable glass capillary columns with hydrogenated apiezon-l and OV-101 for the analysis of polar substances, Zh. Anal. Khim., 61(1), 1986, 127-133., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon L + KF; Phase thickness: 0.06 um; Data type: Kovats RI; Authors: Svetlova, N.I.; Samusenko, A.L.; Golovnya, R.V., Advantage of the universal equation over the linear equation for the calculation of retention parameters of homologous series in capillary chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 737-740., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 1120247; Active phase: Apiezon LH + KF; Carrier gas: He; Phase thickness: 0.063 um; Data type: Kovats RI; Authors: Samusenko, A.L.; Svetlova, N.I.; Golovnya, R.V., Reproducible and durable glass capillary columns with hydrogenated apiezon-l and OV-101 for the analysis of polar substances, Zh. Anal. Khim., 61(1), 1986, 127-133.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1298 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1120247; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 230.7±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 85.9±4.7 °C
Index of Refraction: 1.438
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 8.31
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 12.84
ACD/KOC (pH 7.4): 47.53
Polar Surface Area: 3 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 233.9±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) = 4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.105 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 82.23
 log Kow used: 4.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 48.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.68E-004 atm-m3/mole
 Group Method: 2.45E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.114E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.46 (KowWin est)
 Log Kaw used: -1.718 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.178
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5625
 Biowin2 (Non-Linear Model) : 0.4994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8331 (weeks )
 Biowin4 (Primary Survey Model) : 3.5614 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5219
 Biowin6 (MITI Non-Linear Model): 0.5643
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5613
 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): 13.1 Pa (0.0979 mm Hg)
 Log Koa (Koawin est ): 6.178
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.3E-007 
 Octanol/air (Koa) model: 3.7E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.3E-006 
 Mackay model : 1.84E-005 
 Octanol/air (Koa) model: 2.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.4211 E-12 cm3/molecule-sec
 Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.419 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3844
 Log Koc: 3.585 

 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 = 1.733 (BCF = 54.08)
 log Kow used: 4.46 (estimated)

 Volatilization from Water:
 Henry LC: 0.00245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.715 hours
 Half-Life from Model Lake : 132.9 hours (5.536 days)

 Removal In Wastewater Treatment:
 Total removal: 71.25 percent
 Total biodegradation: 0.35 percent
 Total sludge adsorption: 45.25 percent
 Total to Air: 25.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.455 2.84 1000 
 Water 15.1 360 1000 
 Soil 79.1 720 1000 
 Sediment 5.29 3.24e+003 0 
 Persistence Time: 422 hr




 

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