ChemSpider 2D Image | 2-((4-Methylphenyl)phenylacetyl)-1H-indene-1,3(2H)-dione | C24H18O3

2-((4-Methylphenyl)phenylacetyl)-1H-indene-1,3(2H)-dione

  • Molecular FormulaC24H18O3
  • Average mass354.398 Da
  • Monoisotopic mass354.125580 Da
  • ChemSpider ID141353

More details:






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

1H-Inden-1,3(2H)-dione, 2-((4-methylphenyl)phenylacetyl)-
1H-Indene-1,3(2H)-dione, 2-[2-(4-methylphenyl)-2-phenylacetyl]- [ACD/Index Name]
2-((4-Methylphenyl)phenylacetyl)-1H-indene-1,3(2H)-dione
2-[(4-Methylphenyl)(phenyl)acetyl]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)(phenyl)acetyl]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Méthylphényl)-2-phénylacétyl]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
7443-17-6 [RN]
Phentolacin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 540.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 233.0±25.3 °C
Index of Refraction: 1.636
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 21.22
ACD/KOC (pH 5.5): 69.20
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 13.22
ACD/KOC (pH 7.4): 43.12
Polar Surface Area: 51 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 283.6±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.1428
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.323E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.3942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2208  (months      )
   Biowin4 (Primary Survey Model) :   3.1376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1620
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7757
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 17.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  5.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6154 E-12 cm3/molecule-sec
      Half-Life =     0.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+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 = 2.617 (BCF = 414.3)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.84E+010  hours   (1.6E+009 days)
    Half-Life from Model Lake :  4.19E+011  hours   (1.746E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       6.87e-006       18.9         1000       
   Water     4.47            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.11e+003 hr




                    

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