ChemSpider 2D Image | 3,3',5,5'-TETRA-TERT-BUTYLSTILBENEQUINONE | C30H42O2

3,3',5,5'-TETRA-TERT-BUTYLSTILBENEQUINONE

  • Molecular FormulaC30H42O2
  • Average mass434.653 Da
  • Monoisotopic mass434.318481 Da
  • ChemSpider ID163658

More details:

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

2,5-Cyclohexadien-1-one, 4,4'-(1,2-ethanediylidene)bis[2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,5-Cyclohexadien-1-one, 4,4'-ethanediylidenebis[2,6-di-tert-butyl-
3,3',5,5'-TETRA-TERT-BUTYLSTILBENEQUINONE
4,4'-(1,2-Ethandiyliden)bis[2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on] [German] [ACD/IUPAC Name]
4,4'-(1,2-Ethanediylidene)bis[2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one] [ACD/IUPAC Name]
4,4'-(1,2-Éthanediylidène)bis[2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one] [French] [ACD/IUPAC Name]
809-73-4 [RN]
[809-73-4] [RN]
2,5-Cyclohexadien-1-one, 4,4'-(1,2-ethanediylidene)bis*2,6-bis(1,1-dimethylethyl)-
2,5-Cyclohexadien-1-one, 4,4'-ethanediylidenebis*2,6-di-tert-butyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EY2R1QJU09 [DBID]
CCRIS 3844 [DBID]
UNII:EY2R1QJU09 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 197.3±24.3 °C
Index of Refraction: 1.586
Molar Refractivity: 137.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 194983.38
ACD/KOC (pH 5.5): 212890.36
ACD/LogD (pH 7.4): 7.26
ACD/BCF (pH 7.4): 194983.38
ACD/KOC (pH 7.4): 212890.36
Polar Surface Area: 34 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 408.9±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) =  9.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  6.157e-006
       log Kow used: 9.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6998e-005 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 :   2.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.93  (KowWin est)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1814
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5624  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0330
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6806
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4836 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.918E+005
      Log Koc:  5.692 

 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 = 0.796 (BCF = 6.246)
       log Kow used: 9.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4362  hours   (181.7 days)
    Half-Life from Model Lake : 4.776E+004  hours   (1990 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00576         1.4          1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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