ChemSpider 2D Image | 3-(2-Furyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione | C16H20O4

3-(2-Furyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione

  • Molecular FormulaC16H20O4
  • Average mass276.328 Da
  • Monoisotopic mass276.136169 Da
  • ChemSpider ID498535

More details:

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

2-Oxaspiro[5.5]undecane-1,5-dione, 3-(2-furanyl)-4,4-dimethyl- [ACD/Index Name]
3-(2-Furyl)-4,4-dimethyl-2-oxaspiro[5.5]undecan-1,5-dion [German] [ACD/IUPAC Name]
3-(2-Furyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione [ACD/IUPAC Name]
3-(2-Furyl)-4,4-diméthyl-2-oxaspiro[5.5]undécane-1,5-dione [French] [ACD/IUPAC Name]
3-Furan-2-yl-4,4-dimethyl-2-oxa-spiro[5.5]undecane-1,5-dione
2H-Pyran-2,4(3H)-dione, dihydro-6-(2-furyl)-5,5-dimethyl-3-spirocyclohexane-
3-(2-furyl)-2,2-dimethyl-4-oxaspiro[5.5]undecane-1,5-dione
3-(FURAN-2-YL)-2,2-DIMETHYL-4-OXASPIRO[5.5]UNDECANE-1,5-DIONE
3-(furan-2-yl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
381681-27-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2561/0109134 [DBID]
BAS 02556558 [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: 450.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.3±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.85
ACD/KOC (pH 5.5): 945.90
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.85
ACD/KOC (pH 7.4): 945.90
Polar Surface Area: 57 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 233.2±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-007  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  5.845
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4291
   Biowin2 (Non-Linear Model)     :   0.3241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6011
   Biowin6 (MITI Non-Linear Model):   0.6154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0648
 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):  0.00105 Pa (7.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.00502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0932 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4512 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1285
      Log Koc:  3.109 

 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 = 2.419 (BCF = 262.3)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.263E+004  hours   (3026 days)
    Half-Life from Model Lake : 7.925E+005  hours   (3.302E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.048           2.1          1000       
   Water     14.2            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  3.76            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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