ChemSpider 2D Image | 2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-1H-indene-1,3(2H)-dione | C24H26O3

2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-1H-indene-1,3(2H)-dione

  • Molecular FormulaC24H26O3
  • Average mass362.461 Da
  • Monoisotopic mass362.188202 Da
  • ChemSpider ID279529

More details:

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

1H-Indene-1,3(2H)-dione, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- [ACD/Index Name]
2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-INDENE-1,3(2H)-DIONE,2-[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYLENE]-
2-((3,5-BIS(TERT-BUTYL)-4-HYDROXYPHENYL)METHYLENE)INDANE-1,3-DIONE
2-((3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL)METHYLENE)-1H-INDENE-1,3(2H)-DIONE
2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-1,3-dione
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]indene-1,3-dione
2-{[3,5-bis(tert-butyl)-4-hydroxyphenyl]methylene}cyclopenta[1,2-a]benzene-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC242516 [DBID]
ZINC01764157 [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: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.1±25.2 °C
Index of Refraction: 1.611
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22633.47
ACD/KOC (pH 5.5): 45573.80
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22614.02
ACD/KOC (pH 7.4): 45534.64
Polar Surface Area: 54 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 311.1±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-011  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.1763
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3366
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9853  (months      )
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6590
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  7.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6636 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.877 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.32E+004
      Log Koc:  4.726 

 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 = 2.563 (BCF = 366)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+010  hours   (7.589E+008 days)
    Half-Life from Model Lake : 1.987E+011  hours   (8.279E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       3.86e-005       6.71         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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