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Search term: MF = 'C_{14}H_{11}N'

ChemSpider 2D Image | 3-METHYLBENZO(F)QUINOLINE | C14H11N

3-METHYLBENZO(F)QUINOLINE

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID6539

More details:






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

201-584-1 [EINECS]
3-METHYLBENZO(F)QUINOLINE
3-Methylbenzo[f]chinolin [German] [ACD/IUPAC Name]
3-Méthylbenzo[f]quinoléine [French] [ACD/IUPAC Name]
3-Methylbenzo[f]quinoline [ACD/IUPAC Name]
85-06-3 [RN]
Benzo(f)quinoline, 3-methyl-
Benzo[f]quinoline, 3-methyl- [ACD/Index Name]
MFCD00046906 [MDL number]
[85-06-3]
More...

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

J67OCR12XN [DBID]
NSC 43316 [DBID]
NSC43316 [DBID]
NSC4999 [DBID]
ZINC01680651 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B24920
      36/37/38 Alfa Aesar B24920
      H315-H319-H335 Alfa Aesar B24920
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24920
      Warning Alfa Aesar B24920
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24920
  • Gas Chromatography
    • Retention Index (Kovats):

      1889 (estimated with error: 83) NIST Spectra mainlib_8403
    • Retention Index (Lee):

      320.26 (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: 85063; 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
      320.77 (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: 85063; 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):

      1901.9 (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: 85063; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.8±11.9 °C
Index of Refraction: 1.703
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 86.65
ACD/KOC (pH 5.5): 588.82
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.32
ACD/KOC (pH 7.4): 2061.20
Polar Surface Area: 13 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 167.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  1.836
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-008  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.213E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7102
   Biowin2 (Non-Linear Model)     :   0.6988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.1437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 9.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.0006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6314 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 2.277 (BCF = 189.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5538  hours   (230.8 days)
    Half-Life from Model Lake : 6.053E+004  hours   (2522 days)

 Removal In Wastewater Treatment:
    Total removal:              24.51  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           10.9         1000       
   Water     15.6            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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