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Search term: MF = 'C_{24}H_{18}O_{2}'
ChemSpider 2D Image | 2-[(4-Ethylphenyl)(phenyl)methylene]-1H-indene-1,3(2H)-dione | C24H18O2

2-[(4-Ethylphenyl)(phenyl)methylene]-1H-indene-1,3(2H)-dione

  • Molecular FormulaC24H18O2
  • Average mass338.398 Da
  • Monoisotopic mass338.130676 Da
  • ChemSpider ID1472792

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(4-ethylphenyl)phenylmethylene]- [ACD/Index Name]
2-[(4-Ethylphenyl)(phenyl)methylen]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(4-Ethylphenyl)(phenyl)methylene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(4-Éthylphényl)(phényl)méthylène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(4-ethylphenyl)(phenyl)methylidene]-1H-indene-1,3(2H)-dione
2-[(4-ethylphenyl)-phenylmethylidene]indene-1,3-dione
304446-24-0 [RN]

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

ZINC02294928 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 192.3±27.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 101.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8889.73
    ACD/KOC (pH 5.5): 23345.58
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8889.73
    ACD/KOC (pH 7.4): 23345.58
    Polar Surface Area: 34 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 278.6±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 3.98E-008 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):  0.1694
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00782 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 :   5.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -9.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7829
   Biowin2 (Non-Linear Model)     :   0.4191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0076
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1715
 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):  5.31E-006 Pa (3.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.565 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7138 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.911 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): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.625E+004
      Log Koc:  4.882 

 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 = 2.637 (BCF = 433.8)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+008  hours   (7.764E+006 days)
    Half-Life from Model Lake : 2.033E+009  hours   (8.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.000907        0.999        1000       
   Water     5.96            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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