Try beta.chemspider
3,11-Bis(4-hydroxy-3-methoxyphenyl)-2,4,10,12-tetraoxadispiro[5.1.5.3]hexadecan-7-one
COc1cc(ccc1O)C2OCC3(CCCC4(C3=O)COC(OC4)c5ccc(c(c5)OC)O)CO2
InChI=1S/C26H30O9/c1-30-20-10-16(4-6-18(20)27)22-32-12-25(13-33-22)8-3-9-26(24(25)29)14-34-23(35-15-26)17-5-7-19(28)21(11-17)31-2/h4-7,10-11,22-23,27-28H,3,8-9,12-15H2,1-2H3
FGUQPUGSPUPDFS-UHFFFAOYSA-N
CSID:1725445, http://www.chemspider.com/Chemical-Structure.1725445.html (accessed 02:00, May 18, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.31 (Adapted Stein & Brown method) Melting Pt (deg C): 266.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-016 (Modified Grain method) Subcooled liquid VP: 1.93E-013 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): 40.3 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1566.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.783E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -22.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7391 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6391 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0114 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2112 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2414 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): 2.57E-011 Pa (1.93E-013 mm Hg) Log Koa (Koawin est ): 24.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+005 Octanol/air (Koa) model: 5.36E+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 = 185.6374 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 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 : 103.5 Log Koc: 2.015 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 = 0.505 (BCF = 3.195) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 4.07E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.173E+021 hours (1.322E+020 days) Half-Life from Model Lake : 3.461E+022 hours (1.442E+021 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.21e-011 1.38 1000 Water 35.8 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 2.14e+003 hr
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