ChemSpider 2D Image | 9-Methylcarbazole | C13H11N

9-Methylcarbazole

  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID14413

More details:






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

9H-Carbazole, 9-methyl- [ACD/Index Name]
9-Methyl-9H-carbazol [German] [ACD/IUPAC Name]
9-Methyl-9H-carbazole [ACD/IUPAC Name]
9-Méthyl-9H-carbazole [French] [ACD/IUPAC Name]
9-Methylcarbazole
N-Methylcarbazole
12/4/1484
1484-12-4 [RN]
216-054-5 [EINECS]
4/12/1484
More...

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

325325_ALDRICH [DBID]
CCRIS 6846 [DBID]
EU-0051363 [DBID]
NSC 121195 [DBID]
NSC121195 [DBID]
ZINC01055865 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Treat as potentially harmful. Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1607 (estimated with error: 83) NIST Spectra mainlib_34654, replib_101279, replib_118687, replib_237032, replib_257968
      2755 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 1484124; 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
      2805 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 1484124; 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):

      1781.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 105 m; Column type: Capillary; Description: 30 0C (2 min) ^ 20 0C/min -> 70 0C ^ 2 0C/min -> 320 0C (10 min); CAS no: 1484124; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Thomson, J.S.; Green, J.B.; McWilliams, T.B.; Yu, S.K.-T., Analysis of amines in petroleum, J. Hi. Res. Chromatogr., 17, 1994, 415-426.) NIST Spectra nist ri
    • Retention Index (Linear):

      1738.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 1484124; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1750.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 1484124; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) 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: 337.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 158.1±20.4 °C
Index of Refraction: 1.623
Molar Refractivity: 58.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.60
ACD/KOC (pH 5.5): 3780.07
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.60
ACD/KOC (pH 7.4): 3780.07
Polar Surface Area: 5 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 166.2±7.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    MP  (exp database):  89.34 deg C
    Subcooled liquid VP: 0.00117 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):  2.222
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -3.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.1433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1543
   Biowin6 (MITI Non-Linear Model):   0.0714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0818
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  5.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.000442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2648 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2393
      Log Koc:  3.379 

 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 = 2.256 (BCF = 180.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      106.5  hours   (4.436 days)
    Half-Life from Model Lake :       1274  hours   (53.1 days)

 Removal In Wastewater Treatment:
    Total removal:              23.61  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.02  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0588          1.28         1000       
   Water     17              900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.75            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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