ChemSpider 2D Image | MFCD00189386 | C8H8O4

MFCD00189386

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID91630

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2,5-dimethoxy- [ACD/Index Name]
2,5-DIMETHOXY-(1,4)BENZOQUINONE
2,5-Dimethoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dimethoxy-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Diméthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Dimethoxy-2,5-cyclohexadiene-1,4-dione
2,5-dimethoxy-4-benzoquinone
2,5-Dimethoxybenzo-1,4-quinone
2,5-Dimethoxybenzoquinone
3117-03-1 [RN]
More...

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

XJL7OE03FS [DBID]
01.03.3117 [DBID]
3117-03-01 [DBID]
AI3-31839 [DBID]
NSC 509720 [DBID]
NSC509720 [DBID]
UNII:XJL7OE03FS [DBID]
UNII-XJL7OE03FS [DBID]

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

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): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.96
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.96
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) =  -0.17

 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):  0.00234  (Modified Grain method)
    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):  8.794e+004
       log Kow used: -0.17 (estimated)
       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]:  5.887E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.497
      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  ): 7.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-006 
       Octanol/air (Koa) model:  7.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.000616 

 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: -0.17 (estimated)

 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       0.0122          5.62         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

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