ChemSpider 2D Image | tetrahydrocarbazole | C12H13N

tetrahydrocarbazole

  • Molecular FormulaC12H13N
  • Average mass171.238 Da
  • Monoisotopic mass171.104797 Da
  • ChemSpider ID13075

More details:






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

1,2,3,4-Tetrahydrocarbazole
1775-86-6 [RN]
1H-Carbazole, 2,3,4,9-tetrahydro- [ACD/Index Name]
2,3,4,9-Tetrahydro-1H-carbazol [German] [ACD/IUPAC Name]
2,3,4,9-Tetrahydro-1H-carbazole [ACD/IUPAC Name]
2,3,4,9-Tétrahydro-1H-carbazole [French] [ACD/IUPAC Name]
213-385-7 [EINECS]
942-01-8 [RN]
MFCD00004959 [MDL number]
tetrahydrocarbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8ZLK0TSX93 [DBID]
A1208/0055630 [DBID]
AB-337/25021010 [DBID]
BRN 0133771 [DBID]
CCRIS 4693 [DBID]
EU-0070508 [DBID]
NSC 17329 [DBID]
NSC17329 [DBID]
T12408_ALDRICH [DBID]
UNII:8ZLK0TSX93 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-16968]
    • Safety:

      20/21/22 Novochemy [NC-16968]
      20/21/36/37/39 Novochemy [NC-16968]
      26-37 Alfa Aesar B23657
      26-37-60 Alfa Aesar B23657
      36/37/38 Alfa Aesar B23657
      GHS07 Biosynth W-100206
      GHS07; GHS09 Novochemy [NC-16968]
      H304; H403 Novochemy [NC-16968]
      H315; H319; H335 Biosynth W-100206
      H315-H319-H335 Alfa Aesar B23657
      IRRITANT Matrix Scientific 077325
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100206
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23657
      P309+P311; P211; P242 Novochemy [NC-16968]
      R22 Novochemy [NC-16968]
      Warning Alfa Aesar B23657
      Warning Biosynth W-100206
      Warning Novochemy [NC-16968]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23657
  • Gas Chromatography
    • Retention Index (Kovats):

      1613 (estimated with error: 83) NIST Spectra mainlib_113300, replib_6724, replib_261939, replib_332594
      1809 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 942018; Active phase: SE-30; 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 (Lee):

      306.76 (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: 942018; 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):

      1775.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 5 m; Column type: Packed; Heat rate: 0.85 K/min; Start T: 100 C; End T: 300 C; CAS no: 942018; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom P (100-120 mesh); Data type: Normal alkane RI; Authors: van Binst, G.; Dewaersegger, L.; Martin, R.H., Application de la Chromatographie en Phase Gazeuse A L'Etude des Produits de Pyrolyse D'alcoides Indoliques. II. Interpretation des Pyrogrammes et Discussion, J. Chromatogr., 25, 1966, 15-28.) NIST Spectra nist ri
    • Retention Index (Linear):

      1786.6 (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: 942018; 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: 942018; 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
      1800 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 942018; 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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 942018; 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
      1800.4 (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: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 942018; 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: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 942018; 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
      1811.8 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 942018; 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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 942018; 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: 1.2±0.1 g/cm3
Boiling Point: 325.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 142.1±11.9 °C
Index of Refraction: 1.666
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 293.24
ACD/KOC (pH 5.5): 2030.71
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 293.24
ACD/KOC (pH 7.4): 2030.71
Polar Surface Area: 16 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 148.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-005  (Modified Grain method)
    MP  (exp database):  120 deg C
    BP  (exp database):  327.5 deg C
    Subcooled liquid VP: 0.000448 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):  22.42
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   8.10E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7754
   Biowin2 (Non-Linear Model)     :   0.8496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.1527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0292
 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):  0.0597 Pa (0.000448 mm Hg)
  Log Koa (Koawin est  ): 8.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-005 
       Octanol/air (Koa) model:  7.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  0.00596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.395 (BCF = 248.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      947.2  hours   (39.47 days)
    Half-Life from Model Lake : 1.044E+004  hours   (435.1 days)

 Removal In Wastewater Treatment:
    Total removal:              31.01  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.65  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       0.0539          1.25         1000       
   Water     17              900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  4.2             8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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