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Ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methyl-2-thiophenecarboxylate
CCOC(=O)C1=C(C=C(S1)NC2=NC3=CC4=C(C=C3S2)OCO4)C
InChI=1S/C16H14N2O4S2/c1-3-20-15(19)14-8(2)4-13(24-14)18-16-17-9-5-10-11(22-7-21-10)6-12(9)23-16/h4-6H,3,7H2,1-2H3,(H,17,18)
VNAHEMQVRWXNIJ-UHFFFAOYSA-N
CSID:5456825, http://www.chemspider.com/Chemical-Structure.5456825.html (accessed 14:13, Jun 16, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.37 (Adapted Stein & Brown method) Melting Pt (deg C): 205.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4E-010 (Modified Grain method) Subcooled liquid VP: 6.81E-008 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): 0.3731 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -13.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3542 Biowin2 (Non-Linear Model) : 0.3581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2597 (weeks-months) Biowin4 (Primary Survey Model) : 3.4428 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1494 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1808 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): 9.08E-006 Pa (6.81E-008 mm Hg) Log Koa (Koawin est ): 17.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.33 Octanol/air (Koa) model: 4.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.9855 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 543.1 Log Koc: 2.735 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.031 (BCF = 107.4) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 4.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.503E+012 hours (1.043E+011 days) Half-Life from Model Lake : 2.73E+013 hours (1.138E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 6.15e-008 1.26 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.94 8.1e+003 0 Persistence Time: 1.84e+003 hr
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