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Search term: VIJYEGDOKCKUOL-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | 9-Phenylcarbazole | C18H13N

9-Phenylcarbazole

  • Molecular FormulaC18H13N
  • Average mass243.303 Da
  • Monoisotopic mass243.104797 Da
  • ChemSpider ID64015

More details:






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

1150-62-5 [RN]
214-564-2 [EINECS]
9H-Carbazole, 9-phenyl- [ACD/Index Name]
9-Phenyl-9H-carbazol [German] [ACD/IUPAC Name]
9-Phenyl-9H-carbazole [ACD/IUPAC Name]
9-Phényl-9H-carbazole [French] [ACD/IUPAC Name]
9-Phenylcarbazole
MFCD00004965 [MDL number]
[1150-62-5]
'1150-62-5
More...

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

262684_ALDRICH [DBID]
AIDS019644 [DBID]
AIDS-019644 [DBID]
CCRIS 4693 [DBID]
NSC 10416 [DBID]
NSC10416 [DBID]
P21501_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06087]
    • Safety:

      20/21/22 Novochemy [NC-06087]
      20/21/36/37/39 Novochemy [NC-06087]
      26-37/39-60 Alfa Aesar H56827
      37/38-41 Alfa Aesar H56827
      Danger Alfa Aesar H56827
      Danger Biosynth W-200874
      GHS05; GHS07 Biosynth W-200874
      GHS07; GHS09 Novochemy [NC-06087]
      H315; H318; H335; H413 Biosynth W-200874
      H318-H335-H315 Alfa Aesar H56827
      H332; H403 Novochemy [NC-06087]
      IRRITANT Matrix Scientific 090811
      Irritant/Corrosive/Air Sensitive/Store under Argon SynQuest 3H32-1-DH
      P261; P280; P305+P351+P338 Biosynth W-200874
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H56827
      P301+P310; P337+P313 Novochemy [NC-06087]
      TBC SynQuest 3H32-1-DH
      Warning Novochemy [NC-06087]
      Xi Abblis Chemicals AB1010294
      Xn Novochemy [NC-06087]
  • Gas Chromatography
    • Retention Index (Kovats):

      2180 (estimated with error: 83) NIST Spectra mainlib_154137, replib_68502, replib_229255
    • Retention Index (Lee):

      377.06 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 106C(0.2min)=>40C/min=>120C=>3C/min=>310C(10min); CAS no: 1150625; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.11 um; Data type: Lee RI; Authors: Reckendorf, R.M., Identification of phenyl-substituted polycyclic aromatic compounds in ring furnace gases using GC-MS and GC-AED, Chromatographia, 45, 1997, 173-182.) NIST Spectra nist ri
      381.51 (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: 1150625; 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
      382.09 (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: 1150625; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 205.0±21.2 °C
Index of Refraction: 1.643
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8128.84
ACD/KOC (pH 5.5): 21897.23
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8128.84
ACD/KOC (pH 7.4): 21897.23
Polar Surface Area: 5 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 219.1±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-005 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):  0.0963
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.255E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5545
   Biowin2 (Non-Linear Model)     :   0.2952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2612
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.000365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.0284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.428E+004
      Log Koc:  4.871 

 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 = 3.193 (BCF = 1558)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      484.8  hours   (20.2 days)
    Half-Life from Model Lake :       5419  hours   (225.8 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.82  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0418          1.28         1000       
   Water     11.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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