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ChemSpider 2D Image | 2,6-Dimethoxybenzoquinone | C8H8O4

2,6-Dimethoxybenzoquinone

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID61560

More details:



Featured data source



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

1Z701W789S
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- [ACD/Index Name]
2,6-Dimethoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2,6-Dimethoxy-1,4-benzoquinone [ACD/IUPAC Name]
2,6-Diméthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,6-Dimethoxy-2,5-cyclohexadiene-1,4-dione
2,6-Dimethoxybenzo-1,4-quinone
2,6-Dimethoxybenzoquinone [Wiki]
2,6-dimethoxy-p-benzoquinone
2,6-Dimethoxyquinone
More...

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

428566_ALDRICH [DBID]
AIDS011961 [DBID]
AIDS-011961 [DBID]
C10331 [DBID]
CDS1_000340 [DBID]
DivK1c_001380 [DBID]
ghl.PDMitscherleg0.4 [DBID]
KBio2_001203 [DBID]
KBio2_003771 [DBID]
KBio2_006339 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A14936
      36/37/38 Alfa Aesar A14936
      H315-H319-H335 Alfa Aesar A14936
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14936
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14936
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14936
    • Chemical Class:

      quinone Microsource [00200413]
    • Drug Status:

      experimental Microsource [00200413]
    • Compound Source:

      Picrasmus & Ailanthus spp Microsource [00200413]
  • Gas Chromatography
    • Retention Index (Kovats):

      1357 (estimated with error: 89) NIST Spectra mainlib_242047, replib_136693
      1506 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 530552; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1515 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 530552; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1522 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 530552; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1530 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 530552; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 311.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 139.2±27.9 °C
Index of Refraction: 1.504
Molar Refractivity: 40.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.42
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.42
Polar Surface Area: 53 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 135.6±5.0 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) =  0.23
    Log Kow (Exper. database match) =  -0.06
       Exper. Ref:  Huang,JX et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    MP  (exp database):  256 deg C
    Subcooled liquid VP: 0.00737 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):  7.06e+004
       log Kow used: -0.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (exp database)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0136
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.3143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7684
 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):  0.983 Pa (0.00737 mm Hg)
  Log Koa (Koawin est  ): 7.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-006 
       Octanol/air (Koa) model:  9.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.000794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3369 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.375 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (expkow database)

 Volatilization from Water:
    Henry LC:  5.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+006  hours   (6.003E+004 days)
    Half-Life from Model Lake : 1.572E+007  hours   (6.548E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0123          5.62         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 576 hr




                    

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