N,N-Diethylaniline C10H15N structure

C10H15N structure
Molecular Formula C10H15N
Average mass 149.233 Da
Density 0.9±0.1 g/cm3
Boiling Point 213.5±9.0 °C at 760 mmHg
Flash Point 97.8±0.0 °C
Molar Refractivity 49.8±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 34.5±3.0 dyne/cm
Molar Volume 160.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-RAT LD50 420 mg kg-1, UNR-MAM LD50 2570 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A10560
      28-37-45-61 Alfa Aesar A10560
      6.1 Alfa Aesar A10560
      Danger Alfa Aesar A10560
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10560
      H311-H330-H373-H302-H411 Alfa Aesar A10560
      P260-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar A10560
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Light Sensitive/Keep Cold SynQuest 3632-1-X0, 60744
  • Gas Chromatography
    • Retention Index (Kovats):

      1141 (estimated with error: 83) NIST Spectra mainlib_291283, replib_155015, replib_227958
      1261.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 190 C; CAS no: 91667; Active phase: Apiezon N; Substrate: Celite 545; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 23, 1979, 2871-2880.) NIST Spectra nist ri
      1648.6 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 91667; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 23, 1979, 2871-2880.) NIST Spectra nist ri
      1651 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 91667; 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
      1656 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 91667; 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
      1659 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 91667; 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
      1673 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 91667; 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 (Linear):

      1200 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 91667; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1221 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 10 ft; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 250 C; CAS no: 91667; Active phase: SE-30; Carrier gas: He; Substrate: Celite 560; Data type: Linear RI; Authors: Haken, J.K.; McKay, T.R., The gas chromatographic analysis of N,N1-Dialkyl anilines and vinyl monomers in polyester resins, J. Gas Chromatogr., , 1966, 132-133.) NIST Spectra nist ri
      1660 (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: 91667; 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: 0.9±0.1 g/cm3
Boiling Point: 213.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.533
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 7.18
ACD/KOC (pH 5.5): 65.37
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 93.96
ACD/KOC (pH 7.4): 855.24
Polar Surface Area: 3 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 160.4±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) = 3.15
 Log Kow (Exper. database match) = 3.31
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -1.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.158 (Mean VP of Antoine & Grain methods)
 MP (exp database): -38.8 deg C
 BP (exp database): 216.3 deg C
 VP (exp database): 1.36E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 113.9
 log Kow used: 3.31 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 140 mg/L (25 deg C)
 Exper. Ref: KOURIS,CS & NORTHCOTT,J (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 578.27 mg/L
 Wat Sol (Exper. database match) = 140.00
 Exper. Ref: KOURIS,CS & NORTHCOTT,J (1963)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-004 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.92E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.724E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.31 (exp database)
 Log Kaw used: -2.105 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.415
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5993
 Biowin2 (Non-Linear Model) : 0.6144
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6366 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3493 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3241
 Biowin6 (MITI Non-Linear Model): 0.2453
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6049
 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): 18.1 Pa (0.136 mm Hg)
 Log Koa (Koawin est ): 5.415
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-007 
 Octanol/air (Koa) model: 6.38E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-006 
 Mackay model : 1.32E-005 
 Octanol/air (Koa) model: 5.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 164.2617 E-12 cm3/molecule-sec
 Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.781 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 287.8
 Log Koc: 2.459 

 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 = 1.849 (BCF = 70.58)
 log Kow used: 3.31 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000192 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.972 hours
 Half-Life from Model Lake : 156.7 hours (6.528 days)

 Removal In Wastewater Treatment:
 Total removal: 16.81 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 8.83 percent
 Total to Air: 7.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.123 1.56 1000 
 Water 13.5 900 1000 
 Soil 85.8 1.8e+003 1000 
 Sediment 0.624 8.1e+003 0 
 Persistence Time: 887 hr




 

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