ChemSpider 2D Image | 5,7-Dihydroxy-2,2-dimethyl-4-oxo-1,3-benzodioxane | C10H10O5

5,7-Dihydroxy-2,2-dimethyl-4-oxo-1,3-benzodioxane

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID2897976

More details:

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

137571-73-4 [RN]
4H-1,3-Benzodioxin-4-one, 5,7-dihydroxy-2,2-dimethyl- [ACD/Index Name]
5,7-Dihydroxy-2,2-dimethyl-4H-1,3-benzodioxin-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2,2-dimethyl-4H-1,3-benzodioxin-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2,2-diméthyl-4H-1,3-benzodioxin-4-one [French] [ACD/IUPAC Name]
5,7-Dihydroxy-2,2-dimethyl-4-oxo-1,3-benzodioxane
[137571-73-4] [RN]
2,2-dimethyl-5,7-bis(oxidanyl)-1,3-benzodioxin-4-one
5 7-DIHYDROXY-2 2-DIMETHYL-4H-1 3-BENZO&
5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 461.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 190.1±19.2 °C
    Index of Refraction: 1.584
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.41
    ACD/KOC (pH 5.5): 279.26
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 11.03
    ACD/KOC (pH 7.4): 167.32
    Polar Surface Area: 76 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 150.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  66.33
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1417.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0013
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8391
   Biowin6 (MITI Non-Linear Model):   0.8678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6632
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2320 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.9
      Log Koc:  2.334 

 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 = 2.318 (BCF = 207.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+007  hours   (2.157E+006 days)
    Half-Life from Model Lake : 5.646E+008  hours   (2.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000207        1.28         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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