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- Double-bond stereo
Ethyl [(2Z)-2-[(4-butoxybenzoyl)imino]-6-sulfamoyl-1,3-benzothiazol-3(2H)-yl]acetate
CCOC(=O)CN1/C(=N/C(=O)C2C=CC(=CC=2)OCCCC)/SC2C=C(C=CC1=2)S(N)(=O)=O
InChI=1S/C22H25N3O6S2/c1-3-5-12-31-16-8-6-15(7-9-16)21(27)24-22-25(14-20(26)30-4-2)18-11-10-17(33(23,28)29)13-19(18)32-22/h6-11,13H,3-5,12,14H2,1-2H3,(H2,23,28,29)/b24-22-
SAFUIBRZAVLPIG-GYHWCHFESA-N
CSID:3286835, http://www.chemspider.com/Chemical-Structure.3286835.html (accessed 17:02, Jul 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.33 (Adapted Stein & Brown method) Melting Pt (deg C): 280.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-015 (Modified Grain method) Subcooled liquid VP: 4.76E-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): 0.8176 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79624 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.641E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -15.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9280 Biowin2 (Non-Linear Model) : 0.9852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4933 (weeks-months) Biowin4 (Primary Survey Model) : 3.7137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0941 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1710 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): 6.35E-010 Pa (4.76E-012 mm Hg) Log Koa (Koawin est ): 18.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E+003 Octanol/air (Koa) model: 1.78E+006 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 = 55.5454 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.311 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.277E+005 Log Koc: 5.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.002 (BCF = 100.4) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.191E+014 hours (4.962E+012 days) Half-Life from Model Lake : 1.299E+015 hours (5.413E+013 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 3.03e-005 4.62 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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