ChemSpider 2D Image | 2,5-Dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl dibutanoate | C14H16O8

2,5-Dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl dibutanoate

  • Molecular FormulaC14H16O8
  • Average mass312.272 Da
  • Monoisotopic mass312.084503 Da
  • ChemSpider ID228664

More details:

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

2,5-Dihydroxy-3,6-dioxo-1,4-cyclohexadien-1,4-diyl-dibutanoat [German] [ACD/IUPAC Name]
2,5-Dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, 2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl ester [ACD/Index Name]
Dibutanoate de 2,5-dihydroxy-3,6-dioxo-1,4-cyclohexadiène-1,4-diyle [French] [ACD/IUPAC Name]

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

NSC91865 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 160.9±22.2 °C
Index of Refraction: 1.550
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -3.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 222.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-010 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):  8.63
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2784
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0645  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2268
   Biowin6 (MITI Non-Linear Model):   0.9789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6063
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 8.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  0.000235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5745 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.198 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): 1 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.626E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.346  days   
  Kb Half-Life at pH 7:       1.351  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.078 (BCF = 119.7)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9950  hours   (414.6 days)
    Half-Life from Model Lake : 1.087E+005  hours   (4529 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.47            7.58         1000       
   Water     21.6            360          1000       
   Soil      76.7            720          1000       
   Sediment  1.2             3.24e+003    0          
     Persistence Time: 540 hr

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