Try beta.chemspider
3-Oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl bis[dihydrogen (phosphate)]
c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)OP(=O)(O)O)OP(=O)(O)O
InChI=1S/C20H14O11P2/c21-19-13-3-1-2-4-14(13)20(29-19)15-7-5-11(30-32(22,23)24)9-17(15)28-18-10-12(6-8-16(18)20)31-33(25,26)27/h1-10H,(H2,22,23,24)(H2,25,26,27)
IMZBXSAKACGTPH-UHFFFAOYSA-N
CSID:116462, http://www.chemspider.com/Chemical-Structure.116462.html (accessed 13:09, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 60.05 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 122.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.222E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -24.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6353 Biowin2 (Non-Linear Model) : 0.6509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9813 (months ) Biowin4 (Primary Survey Model) : 3.2901 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0697 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0369 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 25.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.71E+013 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 = 269.0427 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.624 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.685000 E-17 cm3/molecule-sec Half-Life = 0.680 Days (at 7E11 mol/cm3) Half-Life = 16.323 Hrs 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 : 6268 Log Koc: 3.797 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 = 0.315 (BCF = 2.066) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 7.34E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.77E+023 hours (7.374E+021 days) Half-Life from Model Lake : 1.931E+024 hours (8.045E+022 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 7.08e-016 0.902 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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