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6,8,9-Trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
CCCC1C2C(C(CO1)C(C=C2C)C)C
InChI=1S/C14H24O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h7,9,11-14H,5-6,8H2,1-4H3
PLNTZIJJUMKIGW-UHFFFAOYSA-N
CSID:502674, http://www.chemspider.com/Chemical-Structure.502674.html (accessed 14:28, May 12, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.63 (Adapted Stein & Brown method) Melting Pt (deg C): 32.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0207 (Modified Grain method) Subcooled liquid VP: 0.0244 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): 2.764 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.053E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -1.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3010 Biowin2 (Non-Linear Model) : 0.0330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7301 (weeks-months) Biowin4 (Primary Survey Model) : 3.5374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2824 Biowin6 (MITI Non-Linear Model): 0.0456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3162 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): 3.25 Pa (0.0244 mm Hg) Log Koa (Koawin est ): 6.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-007 Octanol/air (Koa) model: 6.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.33E-005 Mackay model : 7.38E-005 Octanol/air (Koa) model: 5.43E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.5400 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.961 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.35E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1443 Log Koc: 3.159 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 = 3.048 (BCF = 1116) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 0.000656 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.761 hours Half-Life from Model Lake : 151.2 hours (6.298 days) Removal In Wastewater Treatment: Total removal: 75.85 percent Total biodegradation: 0.59 percent Total sludge adsorption: 69.64 percent Total to Air: 5.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0308 0.48 1000 Water 8.2 900 1000 Soil 77.6 1.8e+003 1000 Sediment 14.1 8.1e+003 0 Persistence Time: 1.1e+003 hr
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