1-Methylindole C9H9N structure

Flashcard maker : Lily Taylor

C9H9N structure
Molecular Formula C9H9N
Average mass 131.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 239.4±9.0 °C at 760 mmHg
Flash Point 98.6±18.7 °C
Molar Refractivity 42.7±0.5 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 36.1±7.0 dyne/cm
Molar Volume 130.1±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      237-239 °C Alfa Aesar
      237-239 °C Manchester Organics G22597
      236-239 C / 133 mmHg (318.2938-321.7342 °C / 760 mmHg)
      Oxford University Chemical Safety Data (No longer updated) More details
      237-239 °C Alfa Aesar A12605
      237-239 °C Oakwood
      [208790]
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A12605
      110 °C Oakwood
      [208790]
    • Experimental Gravity:

      1.048 g/mL Alfa Aesar A12605
      1.048 g/mL Oakwood
      [208790]
      1.051 g/mL Fluorochem
      1.051 g/l Fluorochem 208790
    • Experimental Refraction Index:

      1.6065 Alfa Aesar A12605
  • Miscellaneous
    • Appearance:

      deep yellow viscous liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-29307]
    • Stability:

      Light sensitive. Combustible. Incompatiblewith strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-29307]
      20/21/36/37/39 Novochemy
      [NC-29307]
      23-26-37-60 Alfa Aesar A12605
      26-37 Alfa Aesar A12605
      36/37/38 Alfa Aesar A12605
      GHS07 Biosynth M-3893
      GHS07; GHS09 Novochemy
      [NC-29307]
      H304; H332; H403 Novochemy
      [NC-29307]
      H315; H319; H335 Biosynth M-3893
      H315-H319-H335 Alfa Aesar A12605
      P260; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth M-3893
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12605
      P332+P313; P305+P351+P338 Novochemy
      [NC-29307]
      R22 Novochemy
      [NC-29307]
      Safety glasses, gloves, good ventilation. Do notwork with this material in the open laboratory if possible. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12605
      Warning Biosynth M-3893
      Warning Novochemy
      [NC-29307]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12605
  • Gas Chromatography
    • Retention Index (Kovats):

      1142 (estimated with error: 83) NIST Spectra mainlib_228766, replib_2950, replib_68470
      1269 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 603769; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1270 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 603769; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1277 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 603769; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1285 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 603769; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1301 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 603769; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1996 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 603769; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      2016 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 603769; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
    • Retention Index (Lee):

      216.62 (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: 603769; 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
      216.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 603769; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1276.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (1 min) ^ 10 0C/min -> 130 0C ^ 6 0C/min -> 260 0C (20 min); CAS no: 603769; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Onuska, F.I.; Terry, K.A., Identification and quantitative analysis of nigrogen-containing polycyclic aromatic hydrocarbons in sediments, J. Hi. Res. Chromatogr., 12, 1989, 362-367.) NIST Spectra nist ri
    • Retention Index (Linear):

      1298.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 603769; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1273 (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: 603769; 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: 239.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 98.6±18.7 °C
Index of Refraction: 1.570
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.33
ACD/KOC (pH 5.5): 700.84
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.33
ACD/KOC (pH 7.4): 700.84
Polar Surface Area: 5 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.1±7.0 dyne/cm
Molar Volume: 130.1±7.0 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) = 2.60
 Log Kow (Exper. database match) = 2.72
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 235.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0471 (Modified Grain method)
 BP (exp database): 237 deg C
 Subcooled liquid VP: 0.0517 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 432.5
 log Kow used: 2.72 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 300.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.89E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.880E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.72 (exp database)
 Log Kaw used: -3.112 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.832
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6851
 Biowin2 (Non-Linear Model) : 0.7588
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9093 (weeks )
 Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3716
 Biowin6 (MITI Non-Linear Model): 0.3726
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1839
 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): 6.89 Pa (0.0517 mm Hg)
 Log Koa (Koawin est ): 5.832
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.35E-007 
 Octanol/air (Koa) model: 1.67E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-005 
 Mackay model : 3.48E-005 
 Octanol/air (Koa) model: 1.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 154.1360 E-12 cm3/molecule-sec
 Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.833 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1647
 Log Koc: 3.217 

 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 = 1.394 (BCF = 24.8)
 log Kow used: 2.72 (expkow database)

 Volatilization from Water:
 Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 36.65 hours (1.527 days)
 Half-Life from Model Lake : 495.8 hours (20.66 days)

 Removal In Wastewater Treatment:
 Total removal: 4.89 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.77 percent
 Total to Air: 1.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.193 1.67 1000 
 Water 25.6 360 1000 
 Soil 73.9 720 1000 
 Sediment 0.258 3.24e+003 0 
 Persistence Time: 437 hr




 

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