Dicyclohexylamine C12H23N structure

C12H23N structure
Molecular Formula C12H23N
Average mass 181.318 Da
Density 0.9±0.1 g/cm3
Boiling Point 256.1±8.0 °C at 760 mmHg
Flash Point 96.1±0.0 °C
Molar Refractivity 57.1±0.4 cm3
Polarizability 22.6±0.5 10-24cm3
Surface Tension 33.2±5.0 dyne/cm
Molar Volume 198.3±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 373 mg kg-1, SCU-MUS LD50 135 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-26-36/37/39-45-60-61 Alfa Aesar A15671
      22-34-50/53 Alfa Aesar A15671
      26-36/37/39-45-60-61 Alfa Aesar A15671
      8 Alfa Aesar A15671
      Danger Alfa Aesar A15671
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15671
      H314-H400-H410-H302 Alfa Aesar A15671
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A15671
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1540 (estimated with error: 83) NIST Spectra mainlib_290817, replib_7528, replib_228971
      1431.48 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 101837; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Kovats RI; Authors: Kuhn, E.R., Selectivity vs. polarity: the fundamentals of chromatographic separation, J. Sep. Sci., 24, 2001, 473-476.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1392 (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: 101837; 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
      1437 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 101837; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1442 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 101837; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1444 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 101837; Active phase: Apieson L / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1663 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 101837; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1673 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 101837; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
      1683 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 101837; Active phase: Carbowax 20M / KOH; Data type: Normal alkane RI; Authors: Caddy, B.; Fish, F.; Scott, D., Chromatographic screening for drugs of abuse using capillary columds. II. Peak identification on support coated open tubular columns for a series of central nervous system stimulating drugs, Chromatographia, 6(7), 1973, 293-300.) NIST Spectra nist ri
    • Retention Index (Linear):

      1408 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 101837; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 57.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.11
Polar Surface Area: 12 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 33.2±5.0 dyne/cm
Molar Volume: 198.3±5.0 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) = 4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 256.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.02 (Mean VP of Antoine & Grain methods)
 MP (exp database): -0.1 deg C
 BP (exp database): 255.8 deg C
 VP (exp database): 3.38E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 103.1
 log Kow used: 4.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1896.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.50E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.628E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.37 (KowWin est)
 Log Kaw used: -2.648 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.018
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8151
 Biowin2 (Non-Linear Model) : 0.8240
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8229 (weeks )
 Biowin4 (Primary Survey Model) : 3.6294 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4281
 Biowin6 (MITI Non-Linear Model): 0.2917
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1079
 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): 4.51 Pa (0.0338 mm Hg)
 Log Koa (Koawin est ): 7.018
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.66E-007 
 Octanol/air (Koa) model: 2.56E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.4E-005 
 Mackay model : 5.33E-005 
 Octanol/air (Koa) model: 0.000205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.7220 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.974 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 256.3
 Log Koc: 2.409 

 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 = 2.662 (BCF = 459.5)
 log Kow used: 4.37 (estimated)

 Volatilization from Water:
 Henry LC: 5.5E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 15.71 hours
 Half-Life from Model Lake : 284.3 hours (11.84 days)

 Removal In Wastewater Treatment:
 Total removal: 50.04 percent
 Total biodegradation: 0.46 percent
 Total sludge adsorption: 48.18 percent
 Total to Air: 1.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.219 1.95 1000 
 Water 20.6 360 1000 
 Soil 73.3 720 1000 
 Sediment 5.9 3.24e+003 0 
 Persistence Time: 471 hr




 

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