ChemSpider 2D Image | 2-(4-tert-Butylphenyl)-3-hydroxy-4H-chromen-4-one | C19H18O3

2-(4-tert-Butylphenyl)-3-hydroxy-4H-chromen-4-one

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID2252862

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

2-(4-tert-Butylphenyl)-3-hydroxy-4H-chromen-4-one
3-Hydroxy-2-[4-(2-methyl-2-propanyl)phenyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-[4-(2-methyl-2-propanyl)phenyl]-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2-[4-(2-méthyl-2-propanyl)phényl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(1,1-dimethylethyl)phenyl]-3-hydroxy- [ACD/Index Name]
2-(4-tert-butylphenyl)-3-hydroxychromen-4-one
4′-tert-butylflavonol
4-Tert-Butylflavonol
724754-30-7 [RN]
AC1MG5FA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04426082 [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: 421.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 149.3±22.2 °C
    Index of Refraction: 1.616
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 723.28
    ACD/KOC (pH 5.5): 3874.65
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 696.42
    ACD/KOC (pH 7.4): 3730.77
    Polar Surface Area: 47 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 240.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  1.785
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.5047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.1989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5814
 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):  1.09E-006 Pa (8.21E-009 mm Hg)
  Log Koa (Koawin est  ): 9.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7834 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  537.6
      Log Koc:  2.730 

 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 = 1.950 (BCF = 89.07)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8736  hours   (364 days)
    Half-Life from Model Lake : 9.545E+004  hours   (3977 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0567          1.6          1000       
   Water     14.6            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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