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3-(3-Furylmethylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
c1cocc1C=C2C(=O)OC3(CCCCC3)OC2=O
InChI=1S/C14H14O5/c15-12-11(8-10-4-7-17-9-10)13(16)19-14(18-12)5-2-1-3-6-14/h4,7-9H,1-3,5-6H2
JSTLPXORCLRMLN-UHFFFAOYSA-N
CSID:2103014, http://www.chemspider.com/Chemical-Structure.2103014.html (accessed 17:39, Jun 17, 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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.26 (Adapted Stein & Brown method) Melting Pt (deg C): 152.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-008 (Modified Grain method) Subcooled liquid VP: 1.69E-006 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): 0.007113 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.085E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -6.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7871 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6879 (weeks-months) Biowin4 (Primary Survey Model) : 3.7738 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8165 Biowin6 (MITI Non-Linear Model): 0.8602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1143 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): 0.000225 Pa (1.69E-006 mm Hg) Log Koa (Koawin est ): 14.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0133 Octanol/air (Koa) model: 58.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.325 Mackay model : 0.516 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7868 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.301 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 775.4 Log Koc: 2.890 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 = 4.047 (BCF = 1.115e+004) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 3.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.535E+005 hours (1.056E+004 days) Half-Life from Model Lake : 2.766E+006 hours (1.152E+005 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0139 3.4 1000 Water 1.73 900 1000 Soil 37.1 1.8e+003 1000 Sediment 61.2 8.1e+003 0 Persistence Time: 3.74e+003 hr
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