ChemSpider 2D Image | 3-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenyl phenylacetate | C24H16O4

3-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenyl phenylacetate

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID1466572

More details:

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

3-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-yliden)methyl]phenyl-phenylacetat [German] [ACD/IUPAC Name]
3-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenyl phenylacetate [ACD/IUPAC Name]
Benzeneacetic acid, 3-[(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)methyl]phenyl ester [ACD/Index Name]
Phénylacétate de 3-[(1,3-dioxo-1,3-dihydro-2H-indén-2-ylidène)méthyl]phényle [French] [ACD/IUPAC Name]
[3-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 2-phenylacetate
3-((1,3-dioxo-1H-inden-2(3H)-ylidene)methyl)phenyl 2-phenylacetate
373619-47-7 [RN]
Phenyl-acetic acid 3-(1,3-dioxo-indan-2-ylidenemethyl)-phenyl ester

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

ZINC02282072 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 603.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 264.4±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1533.09
    ACD/KOC (pH 5.5): 6634.80
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1533.09
    ACD/KOC (pH 7.4): 6634.80
    Polar Surface Area: 60 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 277.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-011  (Modified Grain method)
    Subcooled liquid VP: 7.18E-009 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):  0.438
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9428
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9936
 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):  9.57E-007 Pa (7.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  3.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8087 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+004
      Log Koc:  4.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.842E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.355  days   
  Kb Half-Life at pH 7:      43.549  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.102 (BCF = 126.4)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+010  hours   (5.47E+008 days)
    Half-Life from Model Lake : 1.432E+011  hours   (5.967E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000103        7.05         1000       
   Water     9.29            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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