ChemSpider 2D Image | 2-Ethyl-4-phenyl-1H-indene | C17H16

2-Ethyl-4-phenyl-1H-indene

  • Molecular FormulaC17H16
  • Average mass220.309 Da
  • Monoisotopic mass220.125198 Da
  • ChemSpider ID11357948

More details:

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

1H-Indene, 2-ethyl-4-phenyl- [ACD/Index Name]
1H-INDENE,2-ETHYL-4-PHENYL-
203983-14-6 [RN]
2-Ethyl-4-phenyl-1H-inden [German] [ACD/IUPAC Name]
2-Ethyl-4-phenyl-1H-indene [ACD/IUPAC Name]
2-Éthyl-4-phényl-1H-indène [French] [ACD/IUPAC Name]
154380-63-9 [RN]
2,4-Dimethoxypyrimidine-5-boronic acid
2-ETHYL-4-PHENYL-1H-INDENE|2-ETHYL-4-PHENYL-1H-INDENE
2-Ethyl-4-Phenylindene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 372.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.5±0.8 kJ/mol
Flash Point: 194.0±17.2 °C
Index of Refraction: 1.592
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8900.06
ACD/KOC (pH 5.5): 23364.99
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8900.06
ACD/KOC (pH 7.4): 23364.99
Polar Surface Area: 0 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 212.7±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  0.2319
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -1.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8254
   Biowin2 (Non-Linear Model)     :   0.9052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0419
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3719
     BioHC Half-Life (days)     :   2.3546

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 8.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8997 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 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): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.202E+005
      Log Koc:  5.080 

 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 = 3.961 (BCF = 9148)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000254 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.936  hours
    Half-Life from Model Lake :      178.3  hours   (7.43 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.41  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00706         0.277        1000       
   Water     3.63            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  57.1            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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