ChemSpider 2D Image | 2,6-DIISOPROPYLBENZOQUINONE | C12H16O2

2,6-DIISOPROPYLBENZOQUINONE

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID557737

More details:

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

1988-11-0 [RN]
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1-methylethyl)- [ACD/Index Name]
2,6-di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
2,6-Diisopropyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,6-Diisopropyl-1,4-benzoquinone [ACD/IUPAC Name]
2,6-Diisopropyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,6-diisopropylbenzo-1,4-quinone
2,6-DIISOPROPYLBENZOQUINONE
[1988-11-0] [RN]
1,4-benzoquinone, 2,6-di-isopropyl-
More...

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

9809N0LP0N [DBID]
CCRIS 4693 [DBID]
UNII:9809N0LP0N [DBID]
UNII-9809N0LP0N [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 262.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 97.2±17.4 °C
    Index of Refraction: 1.501
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.03
    ACD/KOC (pH 5.5): 531.09
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.03
    ACD/KOC (pH 7.4): 531.09
    Polar Surface Area: 34 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 186.2±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00133  (Modified Grain method)
    Subcooled liquid VP: 0.00425 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):  96.06
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.796 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6697
   Biowin2 (Non-Linear Model)     :   0.3481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2883
   Biowin6 (MITI Non-Linear Model):   0.1943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7447
 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):  0.567 Pa (0.00425 mm Hg)
  Log Koa (Koawin est  ): 9.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-006 
       Octanol/air (Koa) model:  0.000933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000191 
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  0.0695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8396 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.26
      Log Koc:  1.547 

 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 = 1.732 (BCF = 53.99)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.729E+004  hours   (3637 days)
    Half-Life from Model Lake : 9.524E+005  hours   (3.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0536          5.45         1000       
   Water     13.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.453           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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