Try beta.chemspider
13-(4-Methoxyphenyl)-1,4,12-trioxadispiro[4.0.5.3]tetradecane
COc1ccc(cc1)C2CC3(C4(O2)CCCCC4)OCCO3
InChI=1S/C18H24O4/c1-19-15-7-5-14(6-8-15)16-13-18(20-11-12-21-18)17(22-16)9-3-2-4-10-17/h5-8,16H,2-4,9-13H2,1H3
LQTPQQCWRGNYFW-UHFFFAOYSA-N
CSID:2985528, http://www.chemspider.com/Chemical-Structure.2985528.html (accessed 15:50, Jun 16, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.00 (Adapted Stein & Brown method) Melting Pt (deg C): 142.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-006 (Modified Grain method) Subcooled liquid VP: 2.4E-005 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): 2.286 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.716E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -8.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6754 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0181 (months ) Biowin4 (Primary Survey Model) : 3.1496 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3228 Biowin6 (MITI Non-Linear Model): 0.1409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8144 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): 0.0032 Pa (2.4E-005 mm Hg) Log Koa (Koawin est ): 12.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000937 Octanol/air (Koa) model: 0.592 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0328 Mackay model : 0.0698 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8469 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.145 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 81.99 Log Koc: 1.914 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 = 2.640 (BCF = 436.6) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 2.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.601E+006 hours (1.917E+005 days) Half-Life from Model Lake : 5.02E+007 hours (2.091E+006 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.00103 4.29 1000 Water 8.03 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.45 1.3e+004 0 Persistence Time: 3e+003 hr
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