Try beta.chemspider
4',5'-Dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
c1ccc2c(c1)C(=O)OC23c4ccc(c(c4Oc5c3ccc(c5Cl)O)Cl)O
InChI=1S/C20H10Cl2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
WLHLYHWMNUCWEV-UHFFFAOYSA-N
CSID:67886, http://www.chemspider.com/Chemical-Structure.67886.html (accessed 22:41, May 9, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.21 (Adapted Stein & Brown method) Melting Pt (deg C): 249.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-015 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 11.31 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.214E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -12.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6594 Biowin2 (Non-Linear Model) : 0.5186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0191 (months ) Biowin4 (Primary Survey Model) : 3.3247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4194 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0713 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): 9.48E-011 Pa (7.11E-013 mm Hg) Log Koa (Koawin est ): 16.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+004 Octanol/air (Koa) model: 7.36E+003 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 = 226.7907 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.124801 E-17 cm3/molecule-sec Half-Life = 0.161 Days (at 7E11 mol/cm3) Half-Life = 3.860 Hrs 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 : 3253 Log Koc: 3.512 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 = 2.010 (BCF = 102.2) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.343E+011 hours (1.81E+010 days) Half-Life from Model Lake : 4.738E+012 hours (1.974E+011 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0129 0.875 1000 Water 11.8 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.05e+003 hr
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