ChemSpider 2D Image | 2-(4-Methyl-2-furyl)-1,4-benzoquinone | C11H8O3

2-(4-Methyl-2-furyl)-1,4-benzoquinone

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID114704

More details:

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

2-(4-Methyl-2-furyl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(4-Methyl-2-furyl)-1,4-benzoquinone [ACD/IUPAC Name]
2-(4-Méthyl-2-furyl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-(4-Methylfuran-2-yl)-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-(4-methyl-2-furanyl)- [ACD/Index Name]
107320-38-7 [RN]
Omphalone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 323.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.8±17.5 °C
Index of Refraction: 1.575
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 175.28
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.57
ACD/KOC (pH 7.4): 175.28
Polar Surface Area: 47 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 147.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000601 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):  1133
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  380.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.5019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.3527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7309
 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):  0.0801 Pa (0.000601 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4392 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.97
      Log Koc:  1.672 

 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 = 0.784 (BCF = 6.088)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+007  hours   (5.568E+005 days)
    Half-Life from Model Lake : 1.458E+008  hours   (6.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00059         1.92         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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