Try beta.chemspider
2-[(1,1-Dioxidotetrahydro-3-thiophenyl)(methyl)amino]-2-oxoethyl 4,5-dimethoxy-2-nitrobenzoate
CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c2cc(c(cc2[N+](=O)[O-])OC)OC
InChI=1S/C16H20N2O9S/c1-17(10-4-5-28(23,24)9-10)15(19)8-27-16(20)11-6-13(25-2)14(26-3)7-12(11)18(21)22/h6-7,10H,4-5,8-9H2,1-3H3
XQGPXKHZACTSAP-UHFFFAOYSA-N
CSID:3790168, http://www.chemspider.com/Chemical-Structure.3790168.html (accessed 03:26, May 22, 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) = -0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.45 (Adapted Stein & Brown method) Melting Pt (deg C): 235.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-012 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 179.8 log Kow used: -0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.450E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.67 (KowWin est) Log Kaw used: -17.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8924 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0791 (months ) Biowin4 (Primary Survey Model) : 3.7272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2853 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1422 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): 2E-007 Pa (1.5E-009 mm Hg) Log Koa (Koawin est ): 16.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15 Octanol/air (Koa) model: 7.83E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9387 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 200.9 Log Koc: 2.303 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 = 0.500 (BCF = 3.162) log Kow used: -0.67 (estimated) Volatilization from Water: Henry LC: 1.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.285E+015 hours (3.035E+014 days) Half-Life from Model Lake : 7.947E+016 hours (3.311E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.76e-009 6.59 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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