Indoline C8H9N structure

C8H9N structure
Molecular Formula C8H9N
Average mass 119.164 Da
Density 1.0±0.1 g/cm3
Boiling Point 227.2±10.0 °C at 760 mmHg
Flash Point 92.8±0.0 °C
Molar Refractivity 37.2±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 39.0±3.0 dyne/cm
Molar Volume 114.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-37170]
    • Safety:

      20/21/22 Novochemy
      [NC-37170]
      20/21/36/37/39 Novochemy
      [NC-37170]
      22-36/37/38 Alfa Aesar A11000
      23-26-36/37 Alfa Aesar A11000
      23-26-36/37-60 Alfa Aesar A11000
      GHS07; GHS09 Novochemy
      [NC-37170]
      H302-H315-H319-H335 Alfa Aesar A11000
      H332; H403 Novochemy
      [NC-37170]
      IRRITANT Matrix Scientific 085509
      Irritant SynQuest 3H31-1-U9, 64626
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11000
      P332+P313; P305+P351+P338 Novochemy
      [NC-37170]
      Warning Alfa Aesar A11000
      Warning Novochemy
      [NC-37170]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11000
      Xn Novochemy
      [NC-37170]
  • Gas Chromatography
    • Retention Index (Kovats):

      1192 (estimated with error: 83) NIST Spectra mainlib_152156, replib_118637, replib_228350
    • Retention Index (Lee):

      204.74 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 496151; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1166 (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: 496151; 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):

      1195.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 496151; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 496151; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) 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: 227.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.562
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 13.86
ACD/KOC (pH 5.5): 203.85
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.58
ACD/KOC (pH 7.4): 302.75
Polar Surface Area: 12 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 114.6±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) = 2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 212.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0685 (Modified Grain method)
 BP (exp database): 229 deg C
 Subcooled liquid VP: 0.0776 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): 1766
 log Kow used: 2.06 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.08e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3275.1 mg/L
 Wat Sol (Exper. database match) = 10800.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.03E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.082E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (KowWin est)
 Log Kaw used: -4.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.141
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5117
 Biowin2 (Non-Linear Model) : 0.4967
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7260 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4989 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1968
 Biowin6 (MITI Non-Linear Model): 0.1753
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0653
 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): 10.3 Pa (0.0776 mm Hg)
 Log Koa (Koawin est ): 6.141
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.9E-007 
 Octanol/air (Koa) model: 3.4E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.05E-005 
 Mackay model : 2.32E-005 
 Octanol/air (Koa) model: 2.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.5439 E-12 cm3/molecule-sec
 Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.156 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 125.1
 Log Koc: 2.097 

 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 = 0.885 (BCF = 7.67)
 log Kow used: 2.06 (estimated)

 Volatilization from Water:
 Henry LC: 2.03E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 316 hours (13.17 days)
 Half-Life from Model Lake : 3538 hours (147.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.42 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.21 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 0.26 4.31 1000 
 Water 30 900 1000 
 Soil 69.6 1.8e+003 1000 
 Sediment 0.125 8.1e+003 0 
 Persistence Time: 805 hr




 

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