5-Methylindol C9H9N structure

Flashcard maker : Lily Taylor

C9H9N structure
Molecular Formula C9H9N
Average mass 131.174 Da
Density 1.1±0.1 g/cm3
Boiling Point 269.0±9.0 °C at 760 mmHg
Flash Point 114.7±11.3 °C
Molar Refractivity 43.4±0.3 cm3
Polarizability 17.2±0.5 10-24cm3
Surface Tension 46.4±3.0 dyne/cm
Molar Volume 118.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      60 °C TCI M0348
      58-61 °C Alfa Aesar
      60-62 °C Manchester Organics M21395
      60 °C Jean-Claude Bradley Open Melting Point Dataset 19230, 5987
      58-61 °C Matrix Scientific
      58-61 °C Alfa Aesar L06893
      58-61 °C Matrix Scientific 073654
      87.2-89 °C Acemol AMBZ0187
      59 °C Biosynth M-3914
      56-61 °C LabNetwork LN00005764
    • Experimental Boiling Point:

      100 deg C / 3 mm (292.3254 °C / 760 mmHg)
      Alfa Aesar
      100 °C / 3 mm (292.3254 °C / 760 mmHg)
      Alfa Aesar L06893
      269.8 °C (542.95 °C / 760 mmHg)
      Acemol AMBZ0187
      267-270 °C SynQuest 3H31-1-95
    • Experimental LogP:

      2.603 Vitas-M STK802137
    • Experimental Gravity:

      1.0202 g/mL Acemol AMBZ0187
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      60 °C TCI
      60 °C TCI M0348
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-20323]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-20323]
      26-37 Alfa Aesar L06893
      36/37/38 Alfa Aesar L06893
      36/37/38 Novochemy
      [NC-20323]
      GHS07 Biosynth M-3914
      GHS07; GHS09 Novochemy
      [NC-20323]
      H315; H319; H335 Biosynth M-3914
      H315-H319-H335 Alfa Aesar L06893
      H332; H403 Novochemy
      [NC-20323]
      IRRITANT Matrix Scientific 073654
      Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 3H31-1-95
      Light Sensitive/Keep Cold SynQuest 3H31-1-95
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth M-3914
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L06893
      P332+P313; P305+P351+P338 Novochemy
      [NC-20323]
      R52/53 Novochemy
      [NC-20323]
      Warning Alfa Aesar L06893
      Warning Biosynth M-3914
      Warning Novochemy
      [NC-20323]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L06893
      Xi Abblis Chemicals AB1008120
  • Gas Chromatography
    • Retention Index (Kovats):

      1288 (estimated with error: 83) NIST Spectra mainlib_228763, replib_2953, replib_112292
      1391 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 614960; 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
      1402 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 614960; 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
      2461 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 614960; 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
      2493 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 614960; 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 (Normal Alkane):

      1397.7 (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: 614960; 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):

      1381 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 614960; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1392 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 3 min; CAS no: 614960; Active phase: SE-54; Carrier gas: H2; Data type: Linear RI; Authors: Li, W.; Wang, H.; Sun, Y.; Huang, A.; Sun, Y., Capillary gas chromatographic analysis of volatile components in goat feces, Fenxi Huaxue, 26(8), 1998, 935-939.) NIST Spectra nist ri
      2468 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 614960; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 269.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 114.7±11.3 °C
Index of Refraction: 1.655
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.33
ACD/KOC (pH 5.5): 607.50
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.33
ACD/KOC (pH 7.4): 607.50
Polar Surface Area: 16 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 118.1±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) = 2.60
 Log Kow (Exper. database match) = 2.68
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 267.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 53.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00522 (Modified Grain method)
 MP (exp database): 60 deg C
 BP (exp database): 267 deg C
 Subcooled liquid VP: 0.0111 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): 467.9
 log Kow used: 2.68 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 187.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.78E-007 atm-m3/mole
 Group Method: 2.13E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.926E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.68 (exp database)
 Log Kaw used: -4.398 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.078
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7398
 Biowin2 (Non-Linear Model) : 0.8485
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8344 (weeks )
 Biowin4 (Primary Survey Model) : 3.5899 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4044
 Biowin6 (MITI Non-Linear Model): 0.4126
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0128
 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): 1.48 Pa (0.0111 mm Hg)
 Log Koa (Koawin est ): 7.078
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.03E-006 
 Octanol/air (Koa) model: 2.94E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.32E-005 
 Mackay model : 0.000162 
 Octanol/air (Koa) model: 0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.1360 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): 0.000118 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1613
 Log Koc: 3.208 

 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 = 1.364 (BCF = 23.1)
 log Kow used: 2.68 (expkow database)

 Volatilization from Water:
 Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 316 hours (13.17 days)
 Half-Life from Model Lake : 3543 hours (147.6 days)

 Removal In Wastewater Treatment:
 Total removal: 3.84 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.61 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.138 1.28 1000 
 Water 26.6 360 1000 
 Soil 73 720 1000 
 Sediment 0.25 3.24e+003 0 
 Persistence Time: 447 hr




 

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