ChemSpider 2D Image | 1-Methylisoquinoline | C10H9N

1-Methylisoquinoline

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID14833

More details:

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

1721-93-3 [RN]
1-Methylisochinolin [German] [ACD/IUPAC Name]
1-Méthylisoquinoléine [French] [ACD/IUPAC Name]
1-Methylisoquinoline [ACD/IUPAC Name]
217-017-6 [EINECS]
Isoquinoline, 1-methyl- [ACD/Index Name]
MFCD00006902 [MDL number]
"ISOQUINOLINE, 1-METHYL-"
[1721-93-3] [RN]
1-Methyl-2-azanaphthalene
More...

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

Z96HOX9RT9 [DBID]
264938_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 101175 [DBID]
NSC101175 [DBID]
UNII:Z96HOX9RT9 [DBID]
UNII-Z96HOX9RT9 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1338 (estimated with error: 83) NIST Spectra mainlib_228757, replib_109770, replib_261804, replib_46646
      1326 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 1721933; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri

    • Retention Index (Lee):

      229.21 (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: 1721933; 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):

      1344.6 (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: 1721933; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 248.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 106.8±11.4 °C
Index of Refraction: 1.625
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 8.78
ACD/KOC (pH 5.5): 100.21
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 47.69
ACD/KOC (pH 7.4): 544.20
Polar Surface Area: 13 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 133.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0303  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10 deg C
    BP  (exp database):  248 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  409.6
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-007  atm-m3/mole
   Group Method:   5.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.8253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.3589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  3.93 Pa (0.0295 mm Hg)
  Log Koa (Koawin est  ): 7.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-007 
       Octanol/air (Koa) model:  3.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  0.00031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3261 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 1.371 (BCF = 23.51)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1224  hours   (51 days)
    Half-Life from Model Lake : 1.345E+004  hours   (560.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.949           11.5         1000       
   Water     25.6            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.245           3.24e+003    0          
     Persistence Time: 471 hr

Click to predict properties on the Chemicalize site


Advertisement