ChemSpider 2D Image | 3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro(5.5)undecane | C15H16O6

3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro(5.5)undecane

  • Molecular FormulaC15H16O6
  • Average mass292.284 Da
  • Monoisotopic mass292.094696 Da
  • ChemSpider ID71130

More details:






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

2,4,8,10-Tetraoxaspiro(5.5)undecane, 3,9-di-2-furanyl-
2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-di-2-furanyl- [ACD/Index Name]
225-847-5 [EINECS]
3,9-Di(2-furyl)-2,4,8,10-tetraoxaspiro[5.5]undecan [German] [ACD/IUPAC Name]
3,9-Di(2-furyl)-2,4,8,10-tetraoxaspiro[5.5]undecane [ACD/IUPAC Name]
3,9-Di(2-furyl)-2,4,8,10-tétraoxaspiro[5.5]undécane [French] [ACD/IUPAC Name]
3,9-Di-2-furyl-2,4,8,10-tetraoxaspiro(5.5)undecane
2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE,3,9-DI-FURAN-2-YL-
3,9-BIS(FURAN-2-YL)-2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE
3,9-di(furan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2625/0111703 [DBID]
ZINC02476978 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 232.0±16.3 °C
Index of Refraction: 1.571
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.35
ACD/KOC (pH 5.5): 491.03
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.35
ACD/KOC (pH 7.4): 491.03
Polar Surface Area: 63 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 218.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-006  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  814.7
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9650
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5136
 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):  0.00577 Pa (4.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4017 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.69
      Log Koc:  1.068 

 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 = 0.403 (BCF = 2.527)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.5E+007  hours   (2.708E+006 days)
    Half-Life from Model Lake : 7.091E+008  hours   (2.954E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000184        1.1          1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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