ChemSpider 2D Image | 1-Phenyl-1H-indene | C15H12

1-Phenyl-1H-indene

  • Molecular FormulaC15H12
  • Average mass192.256 Da
  • Monoisotopic mass192.093903 Da
  • ChemSpider ID453296

More details:

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

1961-96-2 [RN]
1H-Indene, 1-phenyl- [ACD/Index Name]
1-Phenyl-1H-inden [German] [ACD/IUPAC Name]
1-Phenyl-1H-indene [ACD/IUPAC Name]
1-Phényl-1H-indène [French] [ACD/IUPAC Name]
[1961-96-2] [RN]
1-PHENYL-1H-INDENE|1-PHENYL-1H-INDENE
1-Phenylindene (isomeric mixture with 3-Phenylindene)
3-(dithiophen-2-ylmethylene)-1-methylpiperidine
36627-56-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1663 (estimated with error: 55) NIST Spectra mainlib_63151

    • Retention Index (Lee):

      299.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 1961962; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 1961962; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      304.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 1961962; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      311.12 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>6C/min =>258C=>2C/min =>300C(4min); CAS no: 1961962; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 1139, 2007, 14-26., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1961962; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85.) NIST Spectra nist ri
      292.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 1961962; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      292.16 (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: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 1961962; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1674 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 1961962; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 16, 1993, 651-659.) NIST Spectra nist ri
      1727.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 1961962; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) 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: 318.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.8±0.8 kJ/mol
Flash Point: 152.7±14.4 °C
Index of Refraction: 1.628
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1242.55
ACD/KOC (pH 5.5): 5708.32
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1242.55
ACD/KOC (pH 7.4): 5708.32
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 176.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000619  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  8.88
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.1647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0330
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8654
     BioHC Half-Life (days)     :   7.3344

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 6.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  8.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6166 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.665 (BCF = 462.1)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.757  hours
    Half-Life from Model Lake :      200.9  hours   (8.37 days)

 Removal In Wastewater Treatment:
    Total removal:              51.16  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.71  percent
    Total to Air:                3.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0784          1.32         1000       
   Water     11.9            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  6.61            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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