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ChemSpider 2D Image | 3-(2-Furyl)-2,4-dioxaspiro[5.5]undec-8-ene | C13H16O3

3-(2-Furyl)-2,4-dioxaspiro[5.5]undec-8-ene

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID94826

More details:

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

2,4-Dioxaspiro[5.5]undec-8-ene, 3-(2-furanyl)- [ACD/Index Name]
3-(2-Furyl)-2,4-dioxaspiro[5.5]undec-8-en [German] [ACD/IUPAC Name]
3-(2-Furyl)-2,4-dioxaspiro[5.5]undec-8-ene [ACD/IUPAC Name]
3-(2-Furyl)-2,4-dioxaspiro[5.5]undéc-8-ène [French] [ACD/IUPAC Name]
3-(FURAN-2-YL)-2,4-DIOXASPIRO[5.5]UNDEC-8-ENE
80499-32-7 [RN]
MFCD31382026 [MDL number]
Trypsin inhibitor (human urine urinastatin protein moiety)；80499-32-7

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

AIDS210275 [DBID]
AIDS-210275 [DBID]
MR 20 [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: 331.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 171.0±16.8 °C
    Index of Refraction: 1.549
    Molar Refractivity: 60.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.58
    ACD/KOC (pH 5.5): 840.98
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.58
    ACD/KOC (pH 7.4): 840.98
    Polar Surface Area: 32 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 42.3±5.0 dyne/cm
    Molar Volume: 189.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000612  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  62.88
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.821E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2360
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0130
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 7.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  2.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3116 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.8
      Log Koc:  2.285 

 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 = 1.768 (BCF = 58.57)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      229.6  hours   (9.566 days)
    Half-Life from Model Lake :       2629  hours   (109.5 days)

 Removal In Wastewater Treatment:
    Total removal:               7.99  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0339          0.705        1000       
   Water     18.7            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.671           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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