Try beta.chemspider
4-Amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
c1cc2c(c(c1)N)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
InChI=1S/C20H13NO5/c21-15-3-1-2-14-18(15)19(24)26-20(14)12-6-4-10(22)8-16(12)25-17-9-11(23)5-7-13(17)20/h1-9,22-23H,21H2
QLCDVUAIWJCGRU-UHFFFAOYSA-N
CSID:164200, http://www.chemspider.com/Chemical-Structure.164200.html (accessed 20:27, Apr 26, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.95 (Adapted Stein & Brown method) Melting Pt (deg C): 246.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-014 (Modified Grain method) Subcooled liquid VP: 3.95E-012 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): 1.106 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.405E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -17.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7022 Biowin2 (Non-Linear Model) : 0.9303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2794 (weeks-months) Biowin4 (Primary Survey Model) : 3.4703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3301 Biowin6 (MITI Non-Linear Model): 0.0757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1235 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): 5.27E-010 Pa (3.95E-012 mm Hg) Log Koa (Koawin est ): 21.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7E+003 Octanol/air (Koa) model: 1.17E+009 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 = 200.2800 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 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 : 1.533E+005 Log Koc: 5.185 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 = 2.216 (BCF = 164.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 3.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.464E+016 hours (1.443E+015 days) Half-Life from Model Lake : 3.779E+017 hours (1.575E+016 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 8.59e-008 1.28 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.61 8.1e+003 0 Persistence Time: 1.87e+003 hr
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