ChemSpider 2D Image | 2,5-Furandione, 3-methyl-4-(6-methyl-7-oxo-1,3,5-octatrienyl)-, (E,E,E)- | C14H14O4

2,5-Furandione, 3-methyl-4-(6-methyl-7-oxo-1,3,5-octatrienyl)-, (E,E,E)-

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID4947502

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Furandione, 3-methyl-4-(6-methyl-7-oxo-1,3,5-octatrienyl)-, (E,E,E)-
2,5-Furandione, 3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxo-1,3,5-octatrien-1-yl]- [ACD/Index Name]
3-Methyl-4-[(1E,3E,5E)-6-methyl-7-oxo-1,3,5-octatrien-1-yl]-2,5-furandion [German] [ACD/IUPAC Name]
3-Methyl-4-[(1E,3E,5E)-6-methyl-7-oxo-1,3,5-octatrien-1-yl]-2,5-furandione [ACD/IUPAC Name]
3-Méthyl-4-[(1E,3E,5E)-6-méthyl-7-oxo-1,3,5-octatrién-1-yl]-2,5-furanedione [French] [ACD/IUPAC Name]
158204-25-2 [RN]
3-Methyl-4-(6'-methyl-7'-oxo-1',3',5'-octatrienyl)-2,5-furandione
3-METHYL-4-[(1E,3E,5E)-6-METHYL-7-OXOOCTA-1,3,5-TRIEN-1-YL]FURAN-2,5-DIONE
Graphenone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 412.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 184.4±26.8 °C
Index of Refraction: 1.593
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 110.07
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 110.07
Polar Surface Area: 60 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 201.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 8.4E-005 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):  5.359
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1051.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -6.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.2806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1621
 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):  0.0112 Pa (8.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00958 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7965 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.480499 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.73
      Log Koc:  1.458 

 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 = 2.605 (BCF = 402.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+005  hours   (4652 days)
    Half-Life from Model Lake : 1.218E+006  hours   (5.075E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0199          0.724        1000       
   Water     14.3            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  6.6             8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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