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- Double-bond stereo
N-[(2Z)-3-(3,4-Dimethoxybenzyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]-2-methoxyacetamide
COCC(=O)/N=C\1/N(C2CS(=O)(=O)CC2S1)Cc3ccc(c(c3)OC)OC
InChI=1S/C17H22N2O6S2/c1-23-8-16(20)18-17-19(12-9-27(21,22)10-15(12)26-17)7-11-4-5-13(24-2)14(6-11)25-3/h4-6,12,15H,7-10H2,1-3H3/b18-17-
PIWNCSBIKJIDSD-ZCXUNETKSA-N
CSID:4156705, http://www.chemspider.com/Chemical-Structure.4156705.html (accessed 16:17, May 21, 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) = -1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.63 (Adapted Stein & Brown method) Melting Pt (deg C): 231.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 6.706e+004 log Kow used: -1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.326E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.68 (KowWin est) Log Kaw used: -18.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4667 Biowin2 (Non-Linear Model) : 0.1406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1583 (months ) Biowin4 (Primary Survey Model) : 3.3942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0451 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2674 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): 3.59E-007 Pa (2.69E-009 mm Hg) Log Koa (Koawin est ): 16.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36 Octanol/air (Koa) model: 6.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.3963 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3509 Log Koc: 3.545 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: -1.67 (estimated) Volatilization from Water: Henry LC: 1.94E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.144E+016 hours (2.56E+015 days) Half-Life from Model Lake : 6.703E+017 hours (2.793E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.15e-010 1.59 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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