ChemSpider 2D Image | 2-{3-Methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzylidene}-1H-indene-1,3(2H)-dione | C28H24O5

2-{3-Methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzylidene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC28H24O5
  • Average mass440.487 Da
  • Monoisotopic mass440.162384 Da
  • ChemSpider ID1842317

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[3-methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]phenyl]methylene]- [ACD/Index Name]
2-{3-Methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzyliden}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-Methoxy-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzylidene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{3-Méthoxy-4-[2-oxo-2-(2,4,5-triméthylphényl)éthoxy]benzylidène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 670.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 287.4±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6995.95
ACD/KOC (pH 5.5): 19666.75
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6995.95
ACD/KOC (pH 7.4): 19666.75
Polar Surface Area: 70 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 352.1±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.35E-010 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):  0.03098
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011183 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 :   3.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.933E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -13.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9862
   Biowin2 (Non-Linear Model)     :   0.8351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8175  (months      )
   Biowin4 (Primary Survey Model) :   3.0942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3997
   Biowin6 (MITI Non-Linear Model):   0.0714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0849
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  5.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2429 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.607 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.738E+005
      Log Koc:  5.240 

 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 = 2.736 (BCF = 544.1)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.143E+012  hours   (1.309E+011 days)
    Half-Life from Model Lake : 3.428E+013  hours   (1.429E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       1.38e-005       3.73         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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