3,4-Dimethylaniline C8H11N structure

Flashcard maker : Tyree Bender

C8H11N structure
Molecular FormulaC8H11N
Average mass121.180 Da
Density1.0±0.1 g/cm3
Boiling Point228.0±0.0 °C at 760 mmHg
Flash Point98.3±0.0 °C
Molar Refractivity40.1±0.3 cm3
Polarizability15.9±0.5 10-24cm3
Surface Tension37.9±3.0 dyne/cm
Molar Volume124.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      49-51 °C SynQuest
      51 °C TCI D0670
      48-52 °C Alfa Aesar
      48-51 °C Merck Millipore 1802, 808670
      51 °C Jean-Claude Bradley Open Melting Point Dataset 13555, 26562
      50 °C Jean-Claude Bradley Open Melting Point Dataset 3350
      48-52 °C Alfa Aesar A16928
      49-51 °C SynQuest 60317, 3730-1-01
      48-51 °C Oakwood 038327
      50 °C Biosynth W-100161
      48-51 °C LabNetwork LN00334994
    • Experimental Boiling Point:

      226-228 °C Alfa Aesar
      226-228 °C Alfa Aesar A16928
      226 °C SynQuest 60317, 3730-1-01
      226 °C Biosynth W-100161
    • Experimental LogP:

      1.856 Vitas-M STL169144
    • Experimental Flash Point:

      98 °C Alfa Aesar
      98 °C Alfa Aesar
      107 °C Biosynth W-100161
      98 °F (36.6667 °C)
      Alfa Aesar A16928
      107 °C SynQuest 60317, 3730-1-01
    • Experimental Gravity:

      18 g/mL SynQuest 3730-1-01
      1.076 g/mL Alfa Aesar A16928
      1.076 g/mL SynQuest 3730-1-01
      107 g/mL Biosynth W-100161
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      51 °C TCI
      51 °C TCI D0670
  • Miscellaneous
    • Safety:

      23/24/25-33-51/53 Alfa Aesar A16928
      28-36/37-45-61 Alfa Aesar A16928
      6.1 Alfa Aesar A16928
      Danger Alfa Aesar A16928
      Danger Biosynth W-100161
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A16928
      GHS06; GHS08; GHS09 Biosynth W-100161
      H301; H311; H331; H373; H411 Biosynth W-100161
      H301-H311-H331-H373-H411 Alfa Aesar A16928
      P261; P273; P280; P301+P310; P311 Biosynth W-100161
      P280h-P273-P309-P310-P302+P352 Alfa Aesar A16928
      R23/24/25,R33,R51/53 SynQuest 3730-1-01, 60317
      S22,S24/25,S26,S28,S36/37/39,S45,S61 SynQuest 3730-1-01, 60317
      Toxic SynQuest 3730-1-01, 60317
  • Gas Chromatography
    • Retention Index (Kovats):

      1219 (estimated with error: 83) NIST Spectra mainlib_291173, replib_69653, replib_221021, replib_229056
      1888.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 95647; 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 (Lee):

      201.78 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 95647; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1173.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 95647; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur’yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1177.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 95647; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur’yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1161 (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: 95647; 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):

      1196 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 95647; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 10.87
ACD/KOC (pH 5.5): 172.88
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.66
ACD/KOC (pH 7.4): 248.99
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 124.3±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) = 2.17
 Log Kow (Exper. database match) = 1.84
 Exper. Ref: Jayasinghe,DS et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.047 (Modified Grain method)
 MP (exp database): 51 deg C
 BP (exp database): 228 deg C
 VP (exp database): 2.79E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0504 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): 2666
 log Kow used: 1.84 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3800 mg/L (22 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2175.5 mg/L
 Wat Sol (Exper. database match) = 3800.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.32E-006 atm-m3/mole
 Group Method: 2.50E-006 atm-m3/mole
 Exper Database: 1.86E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.811E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.84 (exp database)
 Log Kaw used: -4.119 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.959
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5654
 Biowin2 (Non-Linear Model) : 0.6307
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6467 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4275 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3015
 Biowin6 (MITI Non-Linear Model): 0.2272
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4716
 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): 6.72 Pa (0.0504 mm Hg)
 Log Koa (Koawin est ): 5.959
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.46E-007 
 Octanol/air (Koa) model: 2.23E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.61E-005 
 Mackay model : 3.57E-005 
 Octanol/air (Koa) model: 1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.59E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log Koc: 2.079 

 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 = 0.717 (BCF = 5.21)
 log Kow used: 1.84 (expkow database)

 Volatilization from Water:
 Henry LC: 1.86E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 347.6 hours (14.48 days)
 Half-Life from Model Lake : 3885 hours (161.9 days)

 Removal In Wastewater Treatment:
 Total removal: 2.23 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.03 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0899 1.28 1000 
 Water 34.6 900 1000 
 Soil 65.2 1.8e+003 1000 
 Sediment 0.113 8.1e+003 0 
 Persistence Time: 736 hr




 

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