ChemSpider 2D Image | 2-Methyl-4-Phenylindene | C16H14

2-Methyl-4-Phenylindene

  • Molecular FormulaC16H14
  • Average mass206.282 Da
  • Monoisotopic mass206.109543 Da
  • ChemSpider ID9249708

More details:

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

159531-97-2 [RN]
1H-Indene, 2-methyl-4-phenyl- [ACD/Index Name]
2-Methyl-4-phenyl-1H-inden [German] [ACD/IUPAC Name]
2-Methyl-4-phenyl-1H-indene [ACD/IUPAC Name]
2-Méthyl-4-phényl-1H-indène [French] [ACD/IUPAC Name]
2-Methyl-4-Phenylindene
2-Methyl-7-phenylindene
1H-Indene,2-methyl-4-phenyl-
2-methyl-4-phenyl indene
2-METHYL-4-PHENYL-1H-INDENE|2-METHYL-4-PHENYL-1H-INDENE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 359.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±0.8 kJ/mol
    Flash Point: 183.7±17.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5977.17
    ACD/KOC (pH 5.5): 17571.44
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5977.17
    ACD/KOC (pH 7.4): 17571.44
    Polar Surface Area: 0 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 195.1±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  0.7215
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -2.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.9210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0159
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3055
     BioHC Half-Life (days)     :   2.0207

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 7.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.000911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9345 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.222E+004
      Log Koc:  4.794 

 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 = 3.583 (BCF = 3830)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.868  hours
    Half-Life from Model Lake :      184.5  hours   (7.685 days)

 Removal In Wastewater Treatment:
    Total removal:              89.11  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.87  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0101          0.277        1000       
   Water     5.88            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  42.1            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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