ChemSpider 2D Image | 1,2-Bis[4-(2-methyl-2-propanyl)phenyl]-1,2-ethanedione | C22H26O2

1,2-Bis[4-(2-methyl-2-propanyl)phenyl]-1,2-ethanedione

  • Molecular FormulaC22H26O2
  • Average mass322.441 Da
  • Monoisotopic mass322.193268 Da
  • ChemSpider ID9636279

More details:

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

1,2-Bis[4-(2-methyl-2-propanyl)phenyl]-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Bis[4-(2-methyl-2-propanyl)phenyl]-1,2-ethanedione [ACD/IUPAC Name]
1,2-Bis[4-(2-méthyl-2-propanyl)phényl]-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Ethanedione, 1,2-bis[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
1,2-Bis(4-(tert-butyl)phenyl)ethane-1,2-dione
76471-78-8 [RN]
bis(4-tert-butylphenyl)ethane-1,2-dione
ETHANEDIONE, BIS[4-(1,1-DIMETHYLETHYL)PHENYL]-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 444.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 190.9±11.3 °C
Index of Refraction: 1.537
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25510.57
ACD/KOC (pH 5.5): 49649.59
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25510.57
ACD/KOC (pH 7.4): 49649.59
Polar Surface Area: 34 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 313.8±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 5.07E-006 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):  0.004549
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -5.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2262
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0624  (months      )
   Biowin4 (Primary Survey Model) :   3.0756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0437
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0732
 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):  0.000676 Pa (5.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  2.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8356 E-12 cm3/molecule-sec
      Half-Life =     1.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+004
      Log Koc:  4.071 

 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 = 4.295 (BCF = 1.972e+004)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+004  hours   (850.7 days)
    Half-Life from Model Lake : 2.229E+005  hours   (9286 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0746          29.1         1000       
   Water     1.3             1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  60.6            1.3e+004     0          
     Persistence Time: 5.54e+003 hr

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