ChemSpider 2D Image | 3-[(3,5-Di-tert-butyl-4-hydroxyphenyl)(4-hydroxyphenyl)methyl]-4-hydroxy-2H-chromen-2-one | C30H32O5

3-[(3,5-Di-tert-butyl-4-hydroxyphenyl)(4-hydroxyphenyl)methyl]-4-hydroxy-2H-chromen-2-one

  • Molecular FormulaC30H32O5
  • Average mass472.572 Da
  • Monoisotopic mass472.224976 Da
  • ChemSpider ID10861427

More details:

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

2H-1-Benzopyran-2-one, 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl](4-hydroxyphenyl)methyl]-4-hydroxy- [ACD/Index Name]
3-[(3,5-Di-tert-butyl-4-hydroxyphenyl)(4-hydroxyphenyl)methyl]-4-hydroxy-2H-chromen-2-one
4-Hydroxy-3-{[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](4-hydroxyphenyl)methyl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3-{[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](4-hydroxyphenyl)methyl}-2H-chromen-2-one [ACD/IUPAC Name]
4-Hydroxy-3-{[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl](4-hydroxyphényl)méthyl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
3-[(3,5-Di-tert-butyl-4-hydroxy-phenyl)-(4-hydroxy-phenyl)-methyl]-4-hydroxy-chromen-2-one
3-{[3,5-bis(tert-butyl)-4-hydroxyphenyl](4-hydroxyphenyl)methyl}-4-hydroxychromen-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 197.0±25.0 °C
Index of Refraction: 1.626
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 17298.75
ACD/KOC (pH 5.5): 19035.73
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 297.81
ACD/KOC (pH 7.4): 327.71
Polar Surface Area: 87 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 382.4±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-018  (Modified Grain method)
    Subcooled liquid VP: 1.77E-015 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):  0.03006
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.489E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -16.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.6090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0687  (months      )
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8794
 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-013 Pa (1.77E-015 mm Hg)
  Log Koa (Koawin est  ): 22.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+007 
       Octanol/air (Koa) model:  4.12E+009 
   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 =  99.3169 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.292 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.848E+006
      Log Koc:  6.455 

 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 = 3.477 (BCF = 3001)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.542E+014  hours   (3.559E+013 days)
    Half-Life from Model Lake : 9.319E+015  hours   (3.883E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00312         1.13         1000       
   Water     2.51            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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