Dodecylamine C12H27N structure

Flashcard maker : Jacob Herring

C12H27N structure
Molecular Formula C12H27N
Average mass 185.350 Da
Density 0.8±0.1 g/cm3
Boiling Point 258.6±3.0 °C at 760 mmHg
Flash Point 100.4±13.1 °C
Molar Refractivity 61.2±0.3 cm3
Polarizability 24.3±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 230.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      27-31 °C SynQuest
      27-31 °C Alfa Aesar
      28-30 °C Oxford University Chemical Safety Data (No longer updated) More details
      25-30 °C Merck Millipore 1100, 803527
      29 °C Jean-Claude Bradley Open Melting Point Dataset 15765
      69.5 °C Jean-Claude Bradley Open Melting Point Dataset 18772, 18773
      28.3 °C Jean-Claude Bradley Open Melting Point Dataset 18772, 18773
      27-31 °C Alfa Aesar A15515
      27-31 °C SynQuest 62428, 3130-1-X1
      28 °C Biosynth Q-201036
    • Experimental Boiling Point:

      64-66 deg C / 0.05 mm (363.0449-366.6619 °C / 760 mmHg)
      Alfa Aesar
      247-249 °C Oxford University Chemical Safety Data (No longer updated) More details
      64-66 °C / 0.05 mm (363.0449-366.6619 °C / 760 mmHg)
      Alfa Aesar A15515
      247-249 °C SynQuest 62428, 3130-1-X1
      248 °C Biosynth Q-201036
    • Experimental Flash Point:

      26 °C TCI D0980
      115 °C Alfa Aesar
      115 °C Alfa Aesar
      115 °C Biosynth Q-201036
      115 °F (46.1111 °C)
      Alfa Aesar A15515
      115 °C SynQuest 62428, 3130-1-X1
    • Experimental Gravity:

      0.806 g/mL Biosynth Q-201036
      0.802 g/mL Alfa Aesar A15515
      0.806 g/mL SynQuest 3130-1-X1
      115 g/mL Biosynth Q-201036
  • Miscellaneous
    • Appearance:

      white solid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Combustible. Incompatible with acid chlorides, acids, acid anhydrides,oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1020 mg kg-1, ORL-MUS LD50 1160 mg kg-1, IPR-MUS LD50 50 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-26-36/37/39-45-57 Alfa Aesar A15515
      22-34-50 Alfa Aesar A15515
      8 Alfa Aesar A15515
      Corrosive/Harmful/Air Sensitive/Store under Argon SynQuest 3130-1-X1, 62428
      Danger Alfa Aesar A15515
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15515
      GHS05; GHS07; GHS09 Biosynth Q-201036
      H302; H314; H400; H410 Biosynth Q-201036
      H314-H400-H302 Alfa Aesar A15515
      P101; P273; P280; P305+P351+P338; P310; P501 Biosynth Q-201036
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A15515
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1457 (estimated with error: 83) NIST Spectra mainlib_229207, replib_155096, replib_133485, replib_7867
      1430 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 124221; 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
      1710 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 124221; 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
      1720 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 124221; 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
      1725 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 124221; 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):

      1446.8 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 124221; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1435 (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: 124221; 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
    • Retention Index (Linear):

      1442 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 124221; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1444 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 124221; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1436 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 124221; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 124221; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri
      1724 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 124221; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1716 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 124221; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 258.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 100.4±13.1 °C
Index of Refraction: 1.444
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 7.23
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 11.96
Polar Surface Area: 26 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 230.3±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) = 4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00638 (Modified Grain method)
 MP (exp database): 69.5 deg C
 BP (exp database): 259 deg C
 VP (exp database): 8.05E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0222 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): 45.13
 log Kow used: 4.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.71E-004 atm-m3/mole
 Group Method: 2.74E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.448E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.76 (KowWin est)
 Log Kaw used: -2.155 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.915
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9216
 Biowin2 (Non-Linear Model) : 0.9655
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1123 (weeks )
 Biowin4 (Primary Survey Model) : 3.8927 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7380
 Biowin6 (MITI Non-Linear Model): 0.8367
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9020
 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): 2.96 Pa (0.0222 mm Hg)
 Log Koa (Koawin est ): 6.915
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.01E-006 
 Octanol/air (Koa) model: 2.02E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.66E-005 
 Mackay model : 8.11E-005 
 Octanol/air (Koa) model: 0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.7176 E-12 cm3/molecule-sec
 Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.807 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8125
 Log Koc: 3.910 

 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 = 1.968 (BCF = 92.89)
 log Kow used: 4.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.298 hours
 Half-Life from Model Lake : 161.1 hours (6.71 days)

 Removal In Wastewater Treatment:
 Total removal: 70.40 percent
 Total biodegradation: 0.59 percent
 Total sludge adsorption: 66.52 percent
 Total to Air: 3.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.676 5.62 1000 
 Water 16.1 360 1000 
 Soil 72.4 720 1000 
 Sediment 10.9 3.24e+003 0 
 Persistence Time: 478 hr




 

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