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1-Oxaspiro[2.5]octane, 5,5-dimethyl-4-(3-methyl-1,3-butadienyl)- C14H22O structure

Flashcard maker : Killian Parsons

Molecular Formula C14H22O
Average mass 206.324 Da
Density 0.9±0.1 g/cm3
Boiling Point 293.5±9.0 °C at 760 mmHg
Flash Point 128.1±16.7 °C
Molar Refractivity 64.0±0.4 cm3
Polarizability 25.4±0.5 10-24cm3
Surface Tension 31.1±5.0 dyne/cm
Molar Volume 218.3±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1431 (estimated with error: 68) NIST Spectra mainlib_195921

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

Density: 0.9±0.1 g/cm3
Boiling Point: 293.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 128.1±16.7 °C
Index of Refraction: 1.498
Molar Refractivity: 64.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.90
ACD/KOC (pH 5.5): 2276.04
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.90
ACD/KOC (pH 7.4): 2276.04
Polar Surface Area: 13 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 31.1±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) = 5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 250.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0293 (Modified Grain method)
 Subcooled liquid VP: 0.0423 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): 1.641
 log Kow used: 5.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.00E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.847E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.14 (KowWin est)
 Log Kaw used: -1.388 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.528
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0659
 Biowin2 (Non-Linear Model) : 0.0011
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3103 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2334 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3524
 Biowin6 (MITI Non-Linear Model): 0.1479
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0630
 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): 5.64 Pa (0.0423 mm Hg)
 Log Koa (Koawin est ): 6.528
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.32E-007 
 Octanol/air (Koa) model: 8.28E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.92E-005 
 Mackay model : 4.26E-005 
 Octanol/air (Koa) model: 6.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 158.0681 E-12 cm3/molecule-sec
 Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.812 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
 Half-Life = 0.064 Days (at 7E11 mol/cm3)
 Half-Life = 1.528 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3.09E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1152
 Log Koc: 3.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 7.966E-002 L/mol-sec
 Ka Half-Life at pH 7: 2.757 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.261 (BCF = 1825)
 log Kow used: 5.14 (estimated)

 Volatilization from Water:
 Henry LC: 0.001 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.307 hours
 Half-Life from Model Lake : 145.6 hours (6.067 days)

 Removal In Wastewater Treatment:
 Total removal: 83.46 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 77.94 percent
 Total to Air: 4.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0458 0.787 1000 
 Water 7.03 900 1000 
 Soil 71.2 1.8e+003 1000 
 Sediment 21.7 8.1e+003 0 
 Persistence Time: 1.21e+003 hr


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