Try beta.chemspider
3,3'-(2-Furylmethylene)bis(1,5-dioxaspiro[5.5]undecane-2,4-dione)
c1cc(oc1)C(C2C(=O)OC3(CCCCC3)OC2=O)C4C(=O)OC5(CCCCC5)OC4=O
InChI=1S/C23H26O9/c24-18-16(19(25)30-22(29-18)9-3-1-4-10-22)15(14-8-7-13-28-14)17-20(26)31-23(32-21(17)27)11-5-2-6-12-23/h7-8,13,15-17H,1-6,9-12H2
LOHYWBOJLWBYRA-UHFFFAOYSA-N
CSID:1445144, http://www.chemspider.com/Chemical-Structure.1445144.html (accessed 00:56, May 22, 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) = 13.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.74 (Adapted Stein & Brown method) Melting Pt (deg C): 288.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-015 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 6.87e-009 log Kow used: 13.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 13.30 (KowWin est) Log Kaw used: -11.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9185 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2743 (weeks-months) Biowin4 (Primary Survey Model) : 3.7440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1312 Biowin6 (MITI Non-Linear Model): 0.9502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6339 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): 2.33E-010 Pa (1.75E-012 mm Hg) Log Koa (Koawin est ): 24.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+004 Octanol/air (Koa) model: 9.82E+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 = 113.6090 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 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 : 1.603E+006 Log Koc: 6.205 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: 13.30 (estimated) Volatilization from Water: Henry LC: 1.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.014E+010 hours (4.225E+008 days) Half-Life from Model Lake : 1.106E+011 hours (4.609E+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 0.0282 2.26 1000 Water 1.85 900 1000 Soil 30 1.8e+003 1000 Sediment 68.1 8.1e+003 0 Persistence Time: 3.23e+003 hr
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