ChemSpider 2D Image | 2,3-Diethoxy-2,3-dihydro-2,3-dihydroxy-1,4-naphthalenedione | C14H16O6

2,3-Diethoxy-2,3-dihydro-2,3-dihydroxy-1,4-naphthalenedione

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID4182946

More details:

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

1,4-Naphthalenedione, 2,3-diethoxy-2,3-dihydro-2,3-dihydroxy- [ACD/Index Name]
2,3-Diethoxy-2,3-dihydro-2,3-dihydroxy-1,4-naphthalenedione
2,3-Diéthoxy-2,3-dihydroxy-2,3-dihydro-1,4-naphtalènedione [French] [ACD/IUPAC Name]
2,3-Diethoxy-2,3-dihydroxy-2,3-dihydro-1,4-naphthalenedione [ACD/IUPAC Name]
2,3-Diethoxy-2,3-dihydroxy-2,3-dihydro-1,4-naphthalindion [German] [ACD/IUPAC Name]
30266-59-2 [RN]
2,3-diethoxy-2,3-dihydroxy-2,3-dihydronaphthalene-1,4-dione
2,3-diethoxy-2,3-dihydroxynaphthalene-1,4-dione

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

ChemDiv2_000910 [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: 451.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 169.5±22.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 68.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.26
    ACD/KOC (pH 5.5): 278.35
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.79
    ACD/KOC (pH 7.4): 271.16
    Polar Surface Area: 93 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 204.4±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  10.91
       log Kow used: 3.71 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -7.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0932  (months      )
   Biowin4 (Primary Survey Model) :   3.0726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3845
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6195
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 10.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3760 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (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 = 1.314 (BCF = 20.61)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.225E+005  hours   (1.76E+004 days)
    Half-Life from Model Lake : 4.609E+006  hours   (1.92E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.169           19.2         1000       
   Water     10.8            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.58            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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