4,N,N-Trimethylaniline C9H13N structure

C9H13N structure
Molecular Formula C9H13N
Average mass 135.206 Da
Density 0.9±0.1 g/cm3
Boiling Point 211.6±9.0 °C at 760 mmHg
Flash Point 83.3±0.0 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 34.0±3.0 dyne/cm
Molar Volume 143.7±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      light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 212 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-33-52/53 Alfa Aesar A11988
      28-36/37-45-61 Alfa Aesar A11988
      6.1 Alfa Aesar A11988
      Danger Alfa Aesar A11988
      Danger Biosynth W-100002
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11988
      GHS06; GHS08 Biosynth W-100002
      H301; H311; H331; H373; H412 Biosynth W-100002
      H301-H311-H331-H373-H412 Alfa Aesar A11988
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar A11988
      P261; P273; P280; P301+P310; P311 Biosynth W-100002
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1055 (estimated with error: 83) NIST Spectra mainlib_229670, replib_70906, replib_133572
      1642.6 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 99978; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXI. Vacuum pyrolysis of poly(m-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid at room temperature, J. Appl. Polym. Sci., 23, 1979, 2837-2854.) NIST Spectra nist ri
      1673.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 99978; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1162 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99978; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      1163 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99978; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
    • Retention Index (Linear):

      1160.4 (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: 99978; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 211.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.544
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 32.89
ACD/KOC (pH 5.5): 332.40
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.22
ACD/KOC (pH 7.4): 770.34
Polar Surface Area: 3 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 143.7±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) = 2.72
 Log Kow (Exper. database match) = 2.81
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)
 BP (exp database): 211 deg C
 VP (exp database): 1.78E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 349.1
 log Kow used: 2.81 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 650 mg/L (37 deg C)
 Exper. Ref: EPA

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1853.3 mg/L
 Wat Sol (Exper. database match) = 650.00
 Exper. Ref: EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.45E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.87E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.055E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.81 (exp database)
 Log Kaw used: -2.701 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.511
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5326
 Biowin2 (Non-Linear Model) : 0.3642
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5707 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2961 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3002
 Biowin6 (MITI Non-Linear Model): 0.1993
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1514
 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): 23.7 Pa (0.178 mm Hg)
 Log Koa (Koawin est ): 5.511
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.26E-007 
 Octanol/air (Koa) model: 7.96E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.57E-006 
 Mackay model : 1.01E-005 
 Octanol/air (Koa) model: 6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 202.6656 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.633 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 124.8
 Log Koc: 2.096 

 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 = 1.464 (BCF = 29.09)
 log Kow used: 2.81 (expkow database)

 Volatilization from Water:
 Henry LC: 4.87E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 15.17 hours
 Half-Life from Model Lake : 262.9 hours (10.96 days)

 Removal In Wastewater Treatment:
 Total removal: 6.78 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.18 percent
 Total to Air: 2.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0861 1.27 1000 
 Water 18.5 900 1000 
 Soil 81.2 1.8e+003 1000 
 Sediment 0.279 8.1e+003 0 
 Persistence Time: 893 hr




 

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