ChemSpider 2D Image | DK3790000 | C10H12O2

DK3790000

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID18129

More details:

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

tert-Butylquinone
2-(2-Methyl-2-propanyl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-1,4-benzoquinone [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)- [ACD/Index Name]
222-757-8 [EINECS]
2-tert-Butyl-1,4-benzoquinone
2-tert-butylcyclohexa-2,5-diene-1,4-dione
3602-55-9 [RN]
DK3790000
More...

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

F18QT8490S [DBID]
429074_ALDRICH [DBID]
BRN 1860944 [DBID]
CCRIS 1263 [DBID]
NSC 124503 [DBID]
NSC124503 [DBID]
UNII:F18QT8490S [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1330 (estimated with error: 57) NIST Spectra mainlib_191077

    • Retention Index (Normal Alkane):

      2295 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 3602559; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant property of aroma extract isolated from clove buds [Syzygium aromaticum (L.) Merr. et Perry], Food Chem., 74, 2001, 443-448.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 82.6±17.4 °C
Index of Refraction: 1.515
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 235.86
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.49
ACD/KOC (pH 7.4): 235.86
Polar Surface Area: 34 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 150.3±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00758  (Modified Grain method)
    Subcooled liquid VP: 0.0162 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):  942.8
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -6.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.1243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5465
   Biowin6 (MITI Non-Linear Model):   0.4987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7412
 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):  2.16 Pa (0.0162 mm Hg)
  Log Koa (Koawin est  ): 8.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-006 
       Octanol/air (Koa) model:  0.000194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-005 
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4031 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.576 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): 8.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.11
      Log Koc:  1.005 

 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 = 0.960 (BCF = 9.129)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+005  hours   (6994 days)
    Half-Life from Model Lake : 1.831E+006  hours   (7.63E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.0384          15.4         1000       
   Water     20.7            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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