Try beta.chemspider
1,4,8,9,10,11,12,13-Octahydroxy-3-(hydroxymethyl)-3,4,4a,16a-tetrahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecine-6,15-dione
c1c2c(c(c(c1O)O)O)-c3c(cc(c(c3O)O)O)C(=O)OC4C(C(C(OC4O)CO)O)OC2=O
InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2
GEAGRKQCZVLNAU-UHFFFAOYSA-N
CSID:430987, http://www.chemspider.com/Chemical-Structure.430987.html (accessed 08:27, Apr 25, 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) = -1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 860.10 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-027 (Modified Grain method) Subcooled liquid VP: 6.54E-024 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): 8728 log Kow used: -1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8939.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-043 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.308E-032 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.76 (KowWin est) Log Kaw used: -40.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 38.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6900 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2232 (weeks ) Biowin4 (Primary Survey Model) : 4.2265 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9629 Biowin6 (MITI Non-Linear Model): 0.3433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8375 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.72E-022 Pa (6.54E-024 mm Hg) Log Koa (Koawin est ): 38.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.44E+015 Octanol/air (Koa) model: 1.46E+026 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 = 293.7946 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.213 Min 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 : 156.6 Log Koc: 2.195 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: -1.76 (estimated) Volatilization from Water: Henry LC: 7.15E-043 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.798E+039 hours (7.493E+037 days) Half-Life from Model Lake : 1.962E+040 hours (8.175E+038 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.26e-018 0.874 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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