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2-{[1-(2-Furyl)ethyl]amino}-2-oxoethyl 6-nitro-1,3-benzodioxole-5-carboxylate
CC(c1ccco1)NC(=O)COC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3
InChI=1S/C16H14N2O8/c1-9(12-3-2-4-23-12)17-15(19)7-24-16(20)10-5-13-14(26-8-25-13)6-11(10)18(21)22/h2-6,9H,7-8H2,1H3,(H,17,19)
XSASFYZGOJWKHP-UHFFFAOYSA-N
CSID:17048907, http://www.chemspider.com/Chemical-Structure.17048907.html (accessed 07:37, Jul 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.02 (Adapted Stein & Brown method) Melting Pt (deg C): 224.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-011 (Modified Grain method) Subcooled liquid VP: 5.99E-009 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): 29.56 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.999E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -14.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9182 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1987 (months ) Biowin4 (Primary Survey Model) : 3.8053 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4084 Biowin6 (MITI Non-Linear Model): 0.0567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0356 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): 7.99E-007 Pa (5.99E-009 mm Hg) Log Koa (Koawin est ): 16.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76 Octanol/air (Koa) model: 2.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5402 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1209 Log Koc: 3.082 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.974 (BCF = 9.422) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 4.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.772E+013 hours (1.155E+012 days) Half-Life from Model Lake : 3.024E+014 hours (1.26E+013 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 5.86e-008 2.26 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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