8,8'-(2-Furylmethylene)bis(6,10-dioxaspiro[4.5]decane-7,9-dione)
c1cc(oc1)C(C2C(=O)OC3(CCCC3)OC2=O)C4C(=O)OC5(CCCC5)OC4=O
InChI=1S/C21H22O9/c22-16-14(17(23)28-20(27-16)7-1-2-8-20)13(12-6-5-11-26-12)15-18(24)29-21(30-19(15)25)9-3-4-10-21/h5-6,11,13-15H,1-4,7-10H2
MGALQWDRUHRRPI-UHFFFAOYSA-N
CSID:1159089, http://www.chemspider.com/Chemical-Structure.1159089.html (accessed 12:40, Apr 19, 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) = 12.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.41 (Adapted Stein & Brown method) Melting Pt (deg C): 276.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-014 (Modified Grain method) Subcooled liquid VP: 8.18E-012 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): 7.109e-008 log Kow used: 12.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.32 (KowWin est) Log Kaw used: -11.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9319 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3363 (weeks-months) Biowin4 (Primary Survey Model) : 3.7845 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1752 Biowin6 (MITI Non-Linear Model): 0.9639 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3938 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): 1.09E-009 Pa (8.18E-012 mm Hg) Log Koa (Koawin est ): 23.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+003 Octanol/air (Koa) model: 1.8E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.7133 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.713E+005 Log Koc: 5.673 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 = 0.500 (BCF = 3.162) log Kow used: 12.32 (estimated) Volatilization from Water: Henry LC: 6.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.723E+010 hours (7.18E+008 days) Half-Life from Model Lake : 1.88E+011 hours (7.833E+009 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0194 2.4 1000 Water 1.75 900 1000 Soil 33.6 1.8e+003 1000 Sediment 64.6 8.1e+003 0 Persistence Time: 3.49e+003 hr
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