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9-Hydroxy-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromen-6-one
O=C3Oc2c1\C=C/C(Oc1ccc2c4oc5cc(O)ccc5c34)(C)C
InChI=1S/C20H14O5/c1-20(2)8-7-12-14(25-20)6-5-13-17(12)24-19(22)16-11-4-3-10(21)9-15(11)23-18(13)16/h3-9,21H,1-2H3
SPBFWPDNBGDCCJ-UHFFFAOYSA-N
CSID:9155739, http://www.chemspider.com/Chemical-Structure.9155739.html (accessed 02:32, May 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.79 (Adapted Stein & Brown method) Melting Pt (deg C): 215.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-011 (Modified Grain method) Subcooled liquid VP: 2.32E-009 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): 14.16 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.679E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3471 Biowin2 (Non-Linear Model) : 0.1297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4361 (weeks-months) Biowin4 (Primary Survey Model) : 3.4708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2448 Biowin6 (MITI Non-Linear Model): 0.0327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2424 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): 3.09E-007 Pa (2.32E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 403.4559 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.088 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.348 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.497E+004 Log Koc: 4.175 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 = 2.289 (BCF = 194.5) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 6.68E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.603E+009 hours (6.678E+007 days) Half-Life from Model Lake : 1.748E+010 hours (7.285E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00238 0.555 1000 Water 11.7 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.08 8.1e+003 0 Persistence Time: 1.75e+003 hr
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