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- Double-bond stereo
2-({6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,1-dioxido-5,8-dioxo-3,4,5,8-tetrahydro-2H-1,4-benzothiazin-7-yl}amino)ethanesulfonic acid
O=S(=O)(O)CCNC=1C(=O)\C2=C(/C(=O)C=1C\C=C(/C)CC\C=C(/C)C)NCCS2(=O)=O
InChI=1S/C20H28N2O7S2/c1-13(2)5-4-6-14(3)7-8-15-16(21-10-12-31(27,28)29)19(24)20-17(18(15)23)22-9-11-30(20,25)26/h5,7,21-22H,4,6,8-12H2,1-3H3,(H,27,28,29)/b14-7+
NORRIZIRZPQYEY-VGOFMYFVSA-N
CSID:9707714, http://www.chemspider.com/Chemical-Structure.9707714.html (accessed 02:35, Jul 4, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.03 (Adapted Stein & Brown method) Melting Pt (deg C): 297.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-019 (Modified Grain method) Subcooled liquid VP: 3.57E-016 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): 17.08 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Sulfones-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.187E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -20.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9523 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3514 (weeks-months) Biowin4 (Primary Survey Model) : 3.3852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0916 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0890 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): 4.76E-014 Pa (3.57E-016 mm Hg) Log Koa (Koawin est ): 22.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.3E+007 Octanol/air (Koa) model: 1.01E+010 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 = 351.2273 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.926 Min Ozone Reaction: OVERALL Ozone Rate Constant = 87.312500 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.900 Min 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 : 180.8 Log Koc: 2.257 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: 2.05 (estimated) Volatilization from Water: Henry LC: 6.65E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.914E+019 hours (7.975E+017 days) Half-Life from Model Lake : 2.088E+020 hours (8.7E+018 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 3.48e-006 0.22 1000 Water 22.1 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.0908 8.1e+003 0 Persistence Time: 1.45e+003 hr
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