ChemSpider 2D Image | 1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-9,10-anthraquinone | C28H28O3

1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-9,10-anthraquinone

  • Molecular FormulaC28H28O3
  • Average mass412.520 Da
  • Monoisotopic mass412.203857 Da
  • ChemSpider ID2123932

More details:

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

1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-9,10-anthraquinone [ACD/IUPAC Name]
1-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]- [ACD/Index Name]
1-(3,5-di-tert-butyl-4-hydroxyphenyl)anthra-9,10-quinone

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

ZINC04989776 [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: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 305.8±26.6 °C
Index of Refraction: 1.600
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 200882.80
ACD/KOC (pH 5.5): 217481.28
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 200859.20
ACD/KOC (pH 7.4): 217455.73
Polar Surface Area: 54 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 356.2±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-013  (Modified Grain method)
    Subcooled liquid VP: 5.16E-011 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):  0.0002456
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2705e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.884E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3128
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8747  (months      )
   Biowin4 (Primary Survey Model) :   2.9409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8717
 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):  6.88E-009 Pa (5.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  436 
       Octanol/air (Koa) model:  1.42E+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 =  14.5132 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.156E+005
      Log Koc:  5.789 

 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 = 2.702 (BCF = 503.3)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.036E+009  hours   (2.932E+008 days)
    Half-Life from Model Lake : 7.676E+010  hours   (3.198E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00922         17.7         1000       
   Water     1.2             1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

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