ChemSpider 2D Image | Indoline | C8H9N

Indoline

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID9905

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Indole, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-indol
dihydroindole
Indolin [German] [ACD/IUPAC Name]
Indoline [ACD/IUPAC Name] [Wiki]
Indoline [French] [ACD/IUPAC Name]
1-Azaindan
1H-Indole, dihydro-
1H-Indoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

57240_FLUKA [DBID]
AG-690/11351758 [DBID]
AI3-03711 [DBID]
AI3-39164 [DBID]
AIDS073079 [DBID]
AIDS-073079 [DBID]
AN-278/25047013 [DBID]
BRN 0111915 [DBID]
BRN 0124204 [DBID]
CDS1_000167 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A11000
      23-26-36/37 Alfa Aesar A11000
      23-26-36/37-60 Alfa Aesar A11000
      H302-H315-H319-H335 Alfa Aesar A11000
      IRRITANT Matrix Scientific 085509
      Irritant SynQuest 3H31-1-U9, 64626
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11000
      Warning Alfa Aesar A11000
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11000
  • 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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