ChemSpider 2D Image | 1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE | C10H8O4

1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE

  • Molecular FormulaC10H8O4
  • Average mass192.168 Da
  • Monoisotopic mass192.042252 Da
  • ChemSpider ID10064

More details:






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

1,2-Dihydroxy-1,2-cyclobutanediacrylic Acid Di-g-lactone
1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE
1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-dien-2,8-dion [German] [ACD/IUPAC Name]
1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione [ACD/Index Name] [ACD/IUPAC Name]
1,7-Dioxadispiro[4.0.4.2]dodéca-3,9-diène-2,8-dione [French] [ACD/IUPAC Name]
508-44-1 [RN]
[90921-11-2]
1,2-Cyclobutanediacrylic acid, 1,2-dihydroxy-, di-γ-lactone
1,7-Dioxadispiro(4.0.4.2)dodeca-3,9-diene-2,8-dione, trans-
1,7-Dioxa-dispiro[4.0.4.2]dodecane-2,8-dione
More...

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

AIDS012179 [DBID]
AIDS-012179 [DBID]
BRN 0009390 [DBID]
NCI60_042100 [DBID]
NSC 94101 [DBID]
NSC94101 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      895 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 260 C; End time: 1 min; Start time: 4.6 min; CAS no: 90921112; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jurgens, A.; Dotterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 91(12), 2004, 1969-1980.) NIST Spectra nist ri
      1578 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; Start time: 5 min; CAS no: 90921112; Active phase: FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Vernin, G.; Metzger, J.; Obretenov, T.; Suon, K.-N.; Fraisse, D., GC/MS (EI,PCI,SIM)-data bank analysis of volatile compounds arising from thermal degradation of glucose-valine amadori intermediates, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 999-1028.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 300.7±28.5 °C
Index of Refraction: 1.610
Molar Refractivity: 45.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.56
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.56
Polar Surface Area: 53 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 131.9±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-006  (Modified Grain method)
    MP  (exp database):  158 deg C
    Subcooled liquid VP: 7.86E-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):  2.036e+005
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2568.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -5.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6366
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0273
   Biowin6 (MITI Non-Linear Model):   0.9629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.0105 Pa (7.86E-005 mm Hg)
  Log Koa (Koawin est  ): 5.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  3.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3513 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.497 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): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.19
      Log Koc:  1.546 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+004  hours   (1044 days)
    Half-Life from Model Lake : 2.734E+005  hours   (1.139E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.296           9.64         1000       
   Water     49.5            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 763 hr




                    

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