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Ethoxy(6-{[(4-nitrophenyl)sulfonyl]imino}-2,4-cyclohexadien-1-ylidene)methanolate
CCOC(=C1C=CC=CC1=NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])[O-]
InChI=1S/C15H14N2O6S/c1-2-23-15(18)13-5-3-4-6-14(13)16-24(21,22)12-9-7-11(8-10-12)17(19)20/h3-10,18H,2H2,1H3/p-1
BWHBJGGINYMSOD-UHFFFAOYSA-M
CSID:3938747, http://www.chemspider.com/Chemical-Structure.3938747.html (accessed 17:32, Jul 5, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.59 (Adapted Stein & Brown method) Melting Pt (deg C): 220.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-013 (Modified Grain method) Subcooled liquid VP: 5.4E-011 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): 1.509 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.332E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -8.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0871 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4067 (weeks-months) Biowin4 (Primary Survey Model) : 3.3536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2477 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2319 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): 7.2E-009 Pa (5.4E-011 mm Hg) Log Koa (Koawin est ): 12.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 417 Octanol/air (Koa) model: 0.849 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.6055 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.544 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.225000 E-17 cm3/molecule-sec Half-Life = 0.271 Days (at 7E11 mol/cm3) Half-Life = 6.510 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 : 219.6 Log Koc: 2.342 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 = 2.204 (BCF = 160.1) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 4.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.634E+007 hours (1.098E+006 days) Half-Life from Model Lake : 2.874E+008 hours (1.197E+007 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.0284 0.674 1000 Water 17.3 900 1000 Soil 80.3 1.8e+003 1000 Sediment 2.38 8.1e+003 0 Persistence Time: 1.1e+003 hr
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