ChemSpider 2D Image | 1,5-dioxaspiro[5.6]dodecane-2,4-dione | C10H14O4

1,5-dioxaspiro[5.6]dodecane-2,4-dione

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID822365

More details:

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

1,5-Dioxaspiro[5.6]dodecan-2,4-dion [German] [ACD/IUPAC Name]
1,5-dioxaspiro[5.6]dodecane-2,4-dione [ACD/Index Name] [ACD/IUPAC Name]
1,5-Dioxaspiro[5.6]dodécane-2,4-dione [French] [ACD/IUPAC Name]
58093-06-4 [RN]

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

ZINC00544099 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 446.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 240.4±25.2 °C
    Index of Refraction: 1.498
    Molar Refractivity: 48.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.16
    ACD/KOC (pH 5.5): 38.82
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.16
    ACD/KOC (pH 7.4): 38.82
    Polar Surface Area: 53 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 42.9±5.0 dyne/cm
    Molar Volume: 163.7±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  0.09577
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2139.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.521E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -4.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0156
   Biowin6 (MITI Non-Linear Model):   0.9770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0055
 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):  0.00828 Pa (6.21E-005 mm Hg)
  Log Koa (Koawin est  ): 11.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  0.0782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5680 E-12 cm3/molecule-sec
      Half-Life =     1.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.09
      Log Koc:  1.569 

 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 = 4.411 (BCF = 2.578e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2462  hours   (102.6 days)
    Half-Life from Model Lake : 2.698E+004  hours   (1124 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.645           30           1000       
   Water     4.56            360          1000       
   Soil      33              720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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