ChemSpider 2D Image | 2-Phenylindene | C15H12

2-Phenylindene

  • Molecular FormulaC15H12
  • Average mass192.256 Da
  • Monoisotopic mass192.093903 Da
  • ChemSpider ID313775

More details:

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

1H-Indene, 2-phenyl- [ACD/Index Name]
2-Phenyl-1H-inden [German] [ACD/IUPAC Name]
2-Phenyl-1H-indene [ACD/IUPAC Name]
2-Phényl-1H-indène [French] [ACD/IUPAC Name]
2-Phenylindene
4505-48-0 [RN]
MFCD00239514 [MDL number]
[4505-48-0] [RN]
2-phenyl-1H-indene (en)
2-phenyl-indene
More...

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

BIC9RKL9H0 [DBID]
446300_ALDRICH [DBID]
NSC601810 [DBID]
UNII:BIC9RKL9H0 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1692 (estimated with error: 55) NIST Spectra mainlib_155223, replib_63494, replib_305225

    • Retention Index (Lee):

      305.5 (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: 4505480; 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
      314.15 (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: 4505480; 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: 4505480; 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
      296.3 (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: 4505480; 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

    • Retention Index (Normal Alkane):

      1754.5 (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: 4505480; 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: 296.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.5±0.8 kJ/mol
Flash Point: 135.5±13.9 °C
Index of Refraction: 1.637
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2583.45
ACD/KOC (pH 5.5): 9639.36
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2583.45
ACD/KOC (pH 7.4): 9639.36
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 174.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000429  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  2.496
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -2.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.557
      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)    :   0.1646
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0001
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4443
     BioHC Half-Life (days)     :   2.7818

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 7.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  8.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.000708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8860 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 3.162 (BCF = 1451)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.83  hours
    Half-Life from Model Lake :      256.3  hours   (10.68 days)

 Removal In Wastewater Treatment:
    Total removal:              78.58  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.28  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00701         0.158        1000       
   Water     10              900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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