decanamine C10H23N structure – Flashcards

Flashcard maker : Daniel Jimmerson

Molecular Formula C10H23N
Average mass 157.296 Da
Density 0.8±0.1 g/cm3
Boiling Point 221.4±3.0 °C at 760 mmHg
Flash Point 85.6±0.0 °C
Molar Refractivity 51.9±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 29.3±3.0 dyne/cm
Molar Volume 197.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      12-14 °C Oxford University Chemical Safety Data (No longer updated)
      16 °C Jean-Claude Bradley Open Melting Point Dataset 14039
      13 °C Jean-Claude Bradley Open Melting Point Dataset 15700
      17 °C Jean-Claude Bradley Open Melting Point Dataset 20110
      13 °C Biosynth Q-200933
      12-14 °C (Literature) LabNetwork LN00194260
    • Experimental Boiling Point:

      216-218 °C Oxford University Chemical Safety Data (No longer updated)
      217 °C Biosynth Q-200933
      216-218 °C (Literature) LabNetwork LN00194260
    • Experimental Flash Point:

      13 °C TCI D0033
      89 °C Oxford University Chemical Safety Data (No longer updated)
      89 °C Biosynth Q-200933
      186 °C LabNetwork LN00194260
    • Experimental Gravity:

      0.787 g/mL Biosynth Q-200933
      89 g/mL Biosynth Q-200933
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated)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

      Stable. Incompatible with strong oxidizing agents,acids, acid chlorides, acid anhydrides. Absorbs carbon dioxide from the air. Oxford University Chemical Safety Data (No longer updated)
    • Toxicity:

      http://ptcl.chem.ox.ac.uk/MSDS/DI/1,2-dicyanobenzene.html Oxford University Chemical Safety Data (No longer updated)
    • Safety:

      Danger Biosynth Q-200933
      GHS05; GHS06; GHS09 Biosynth Q-200933
      H301; H311; H314; H400 Biosynth Q-200933
      IRRITANT Matrix Scientific 099053
      P273; P280; P305+P351+P338; P310 Biosynth Q-200933
      Safety glasses. Good ventilation. Use in a fume cupboard. 1000 mg kg-1 Oxford University Chemical Safety Data (No longer updated)
  • Gas Chromatography
    • Retention Index (Kovats):

      1258 (estimated with error: 83) NIST Spectra mainlib_232416, replib_5420, replib_155095, replib_334270
      1241 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 2016571; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1239 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2016571; Active phase: Solgel-1 (SGE); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: SGE Co., The Importance of Low Bleed Columns for GC-MS; Technical Article, The Importance of Low Bleed Columns for GC-MS, SGE Co., 2008, 2.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2016571; Active phase: Solgel-1 (SGE); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: SGE Co., The Importance of Low Bleed Columns for GC-MS; Technical Article, The Importance of Low Bleed Columns for GC-MS, SGE Co., 2008, 2.) NIST Spectra nist ri
      1241 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2016571; Active phase: Solgel-1 (SGE); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: SGE Co., The Importance of Low Bleed Columns for GC-MS; Technical Article, The Importance of Low Bleed Columns for GC-MS, SGE Co., 2008, 2.) NIST Spectra nist ri
      1246.9 (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: 2016571; 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
      1232 (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: 2016571; 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):

      1236 (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: 2016571; 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
      1237 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2016571; 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
      1240 (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: 2016571; 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
      1249 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1252 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1254 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1255 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1256 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1259 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1265 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2016571; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1517 (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: 2016571; 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
      1522 (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: 2016571; 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: 221.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.38
Polar Surface Area: 26 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 197.3±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) = 3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 218.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.128 (Mean VP of Antoine & Grain methods)
 MP (exp database): 17 deg C
 BP (exp database): 220.5 deg C
 VP (exp database): 1.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 422.9
 log Kow used: 3.78 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 550 mg/L (25 deg C)
 Exper. Ref: CHRISTIE,AO & CRISP,DJ (1967)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 180.76 mg/L
 Wat Sol (Exper. database match) = 550.00
 Exper. Ref: CHRISTIE,AO & CRISP,DJ (1967)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.70E-005 atm-m3/mole
 Group Method: 1.38E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.265E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.78 (KowWin est)
 Log Kaw used: -2.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.182
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9349
 Biowin2 (Non-Linear Model) : 0.9765
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1743 (weeks )
 Biowin4 (Primary Survey Model) : 3.9331 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7226
 Biowin6 (MITI Non-Linear Model): 0.8299
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8500
 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): 13.3 Pa (0.1 mm Hg)
 Log Koa (Koawin est ): 6.182
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.25E-007 
 Octanol/air (Koa) model: 3.73E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.13E-006 
 Mackay model : 1.8E-005 
 Octanol/air (Koa) model: 2.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.8915 E-12 cm3/molecule-sec
 Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.992 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2389
 Log Koc: 3.378 

 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 = 2.212 (BCF = 162.8)
 log Kow used: 3.78 (estimated)

 Volatilization from Water:
 Henry LC: 0.000138 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.601 hours
 Half-Life from Model Lake : 177.2 hours (7.382 days)

 Removal In Wastewater Treatment:
 Total removal: 25.67 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 20.30 percent
 Total to Air: 5.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.75 5.99 1000 
 Water 19.9 360 1000 
 Soil 77.8 720 1000 
 Sediment 1.58 3.24e+003 0 
 Persistence Time: 439 hr




 

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