3,11-Di(2-furyl)-2,4,10,12-tetraoxadispiro[5.1.5.2]pentadecan-7-one
c1cc(oc1)C2OCC3(CCC4(C3=O)COC(OC4)c5ccco5)CO2
InChI=1S/C19H20O7/c20-17-18(9-23-15(24-10-18)13-3-1-7-21-13)5-6-19(17)11-25-16(26-12-19)14-4-2-8-22-14/h1-4,7-8,15-16H,5-6,9-12H2
UIUKSSRJYQXZEJ-UHFFFAOYSA-N
CSID:1135199, http://www.chemspider.com/Chemical-Structure.1135199.html (accessed 20:04, Mar 28, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.36 (Adapted Stein & Brown method) Melting Pt (deg C): 187.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-008 (Modified Grain method) Subcooled liquid VP: 6.05E-007 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): 588.9 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8157.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.743E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -12.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1745 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9214 (months ) Biowin4 (Primary Survey Model) : 2.9598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0471 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4798 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): 8.07E-005 Pa (6.05E-007 mm Hg) Log Koa (Koawin est ): 13.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0372 Octanol/air (Koa) model: 9.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.573 Mackay model : 0.748 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.9849 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.586 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.91 Log Koc: 1.076 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 = 0.165 (BCF = 1.462) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 8.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+011 hours (5.746E+009 days) Half-Life from Model Lake : 1.504E+012 hours (6.268E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.36e-007 0.853 1000 Water 41.6 1.44e+003 1000 Soil 58.3 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight