ChemSpider 2D Image | Decahydrospiro(furan-2(3H),5'-(4,7)methano(5H)indene) | C13H20O

Decahydrospiro(furan-2(3H),5'-(4,7)methano(5H)indene)

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID98370

More details:






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

270-887-9 [EINECS]
Decahydrospiro(furan-2(3H),5'-(4,7)methano(5H)indene)
Dihydro-3H-spiro[furan-2,8'-tricyclo[5.2.1.02,6]decane] [ACD/IUPAC Name]
Spiro(furan-2(3H),5'-(4,7)methano(5H)indene), decahydro-
68480-11-5 [RN]
decahydrospiro[furan-2(3H),5'-[4,7]methano[5H]indene]
Spiro(4,7-methano-5H-indene-5,2'-furan), dodecahydro-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 267.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 92.0±15.3 °C
Index of Refraction: 1.541
Molar Refractivity: 55.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.26
ACD/KOC (pH 5.5): 1594.99
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.26
ACD/KOC (pH 7.4): 1594.99
Polar Surface Area: 9 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 177.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0296  (Modified Grain method)
    Subcooled liquid VP: 0.0458 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):  41.28
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-005  atm-m3/mole
   Group Method:   7.92E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -2.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1247
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4167
   Biowin6 (MITI Non-Linear Model):   0.2043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5577
 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):  6.11 Pa (0.0458 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-007 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.93E-005 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1406 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1054
      Log Koc:  3.023 

 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 = 2.063 (BCF = 115.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.18  hours
    Half-Life from Model Lake :      227.4  hours   (9.473 days)

 Removal In Wastewater Treatment:
    Total removal:              18.83  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.73  percent
    Total to Air:                3.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.587           10.6         1000       
   Water     14              900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 985 hr




                    

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