5-Azido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate
CC(=O)Oc1ccc2c(c1)Oc3cc(ccc3C24c5ccc(cc5C(=O)O4)N=[N+]=[N-])OC(=O)C
InChI=1S/C24H15N3O7/c1-12(28)31-15-4-7-19-21(10-15)33-22-11-16(32-13(2)29)5-8-20(22)24(19)18-6-3-14(26-27-25)9-17(18)23(30)34-24/h3-11H,1-2H3
KJKLQXMWCOZORW-UHFFFAOYSA-N
CSID:170240, http://www.chemspider.com/Chemical-Structure.170240.html (accessed 05:25, Mar 29, 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) = -2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 756.82 (Adapted Stein & Brown method) Melting Pt (deg C): 332.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-018 (Modified Grain method) Subcooled liquid VP: 4.91E-015 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): 1.01e+004 log Kow used: -2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.555E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.84 (KowWin est) Log Kaw used: -18.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9998 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3365 (weeks-months) Biowin4 (Primary Survey Model) : 3.7969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7079 Biowin6 (MITI Non-Linear Model): 0.4322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2603 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): 6.55E-013 Pa (4.91E-015 mm Hg) Log Koa (Koawin est ): 15.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E+006 Octanol/air (Koa) model: 2.02E+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 = 13.8117 E-12 cm3/molecule-sec Half-Life = 0.774 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.293 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.201E+004 Log Koc: 4.623 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: -2.84 (estimated) Volatilization from Water: Henry LC: 4.3E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.915E+017 hours (1.215E+016 days) Half-Life from Model Lake : 3.18E+018 hours (1.325E+017 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 3.08e-005 18.6 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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