ChemSpider 2D Image | MFCD00142843 | C16H24O2

MFCD00142843

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID87963

More details:

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

2,5-BIS-(1,1-DIMETHYL-PROPYL)-(1,4)BENZOQUINONE
2,5-Bis(1,1-dimethylpropyl)-2,5-cyclohexadiene-1,4-dione
2,5-Bis(2-methyl-2-butanyl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Bis(2-methyl-2-butanyl)-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Bis(2-méthyl-2-butanyl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Bis(2-methylbutan-2-yl)-1,4-benzoquinone
2,5-bis(2-methylbutan-2-yl)cyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1,1-dimethylpropyl)- [ACD/Index Name]
2,5-Di-t-amyl-p-benzoquinone
2,5-Di-tert-amylquinone
More...

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

NSC 124509 [DBID]
NSC124509 [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: 319.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 119.7±17.9 °C
Index of Refraction: 1.500
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1941.16
ACD/KOC (pH 5.5): 7855.81
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1941.16
ACD/KOC (pH 7.4): 7855.81
Polar Surface Area: 34 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 247.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000469 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):  1.18
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -5.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2751
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1811  (months      )
   Biowin4 (Primary Survey Model) :   3.1381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.2410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1887
 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):  0.0625 Pa (0.000469 mm Hg)
  Log Koa (Koawin est  ): 10.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-005 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00173 
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5918 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.219 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.5
      Log Koc:  2.463 

 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 = 3.187 (BCF = 1538)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+004  hours   (1330 days)
    Half-Life from Model Lake : 3.485E+005  hours   (1.452E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0663          9.21         1000       
   Water     6.97            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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