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2-Oxo-3-[(tetrahydro-2-furanylmethyl)carbamoyl]-2H-chromen-7-yl 3-nitrobenzoate
c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc3cc(c(=O)oc3c2)C(=O)NCC4CCCO4
InChI=1S/C22H18N2O8/c25-20(23-12-17-5-2-8-30-17)18-10-13-6-7-16(11-19(13)32-22(18)27)31-21(26)14-3-1-4-15(9-14)24(28)29/h1,3-4,6-7,9-11,17H,2,5,8,12H2,(H,23,25)
SADAQNRSSCNROC-UHFFFAOYSA-N
CSID:12130394, http://www.chemspider.com/Chemical-Structure.12130394.html (accessed 16:51, May 21, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.44 (Adapted Stein & Brown method) Melting Pt (deg C): 287.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-015 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 11.29 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 202.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -18.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4449 Biowin2 (Non-Linear Model) : 0.8450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7605 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2206 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8955 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): 2.68E-010 Pa (2.01E-012 mm Hg) Log Koa (Koawin est ): 20.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+004 Octanol/air (Koa) model: 3.72E+007 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 = 42.4484 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.024 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2310 Log Koc: 3.364 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 = 0.926 (BCF = 8.435) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 2.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.894E+016 hours (2.456E+015 days) Half-Life from Model Lake : 6.429E+017 hours (2.679E+016 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 1.77e-007 4.14 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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