ChemSpider 2D Image | 2-Phenyl-1H-inden-1-one | C15H10O

2-Phenyl-1H-inden-1-one

  • Molecular FormulaC15H10O
  • Average mass206.239 Da
  • Monoisotopic mass206.073166 Da
  • ChemSpider ID9053574

More details:

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

1H-Inden-1-one, 2-phenyl- [ACD/Index Name]
2-Phenyl-1H-inden-1-on [German] [ACD/IUPAC Name]
2-Phenyl-1H-inden-1-one [ACD/IUPAC Name]
2-Phényl-1H-indén-1-one [French] [ACD/IUPAC Name]
19096-31-2 [RN]
phenylindenone

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 374.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 165.8±22.8 °C
    Index of Refraction: 1.656
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 486.28
    ACD/KOC (pH 5.5): 2916.60
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 486.28
    ACD/KOC (pH 7.4): 2916.60
    Polar Surface Area: 17 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 170.5±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  16.39
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9415 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -5.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7843
   Biowin2 (Non-Linear Model)     :   0.8063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.1846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2700
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 9.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.0868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9193 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 1.520 (BCF = 33.14)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+004  hours   (743.9 days)
    Half-Life from Model Lake : 1.949E+005  hours   (8120 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0369          0.954        1000       
   Water     16.5            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.63            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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