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- Double-bond stereo
- 2 of 2 defined stereocentres
2-Chloro-N-[(2Z,3aS,6aS)-3-(2-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]acetamide
O=S2(=O)C[C@@H]1N(C(/S[C@@H]1C2)=N/C(=O)CCl)c3ccccc3OC
InChI=1S/C14H15ClN2O4S2/c1-21-11-5-3-2-4-9(11)17-10-7-23(19,20)8-12(10)22-14(17)16-13(18)6-15/h2-5,10,12H,6-8H2,1H3/b16-14-/t10-,12+/m0/s1
KASBDDHYTZIXMM-SJZDRVGCSA-N
CSID:5955494, http://www.chemspider.com/Chemical-Structure.5955494.html (accessed 04:17, Apr 26, 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) = 0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.79 (Adapted Stein & Brown method) Melting Pt (deg C): 218.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 2925 log Kow used: 0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3125.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (KowWin est) Log Kaw used: -14.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5896 Biowin2 (Non-Linear Model) : 0.1280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1395 (months ) Biowin4 (Primary Survey Model) : 3.2834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4030 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 14.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5940 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6047 Log Koc: 3.782 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: 0.20 (estimated) Volatilization from Water: Henry LC: 4.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.799E+013 hours (1.166E+012 days) Half-Life from Model Lake : 3.053E+014 hours (1.272E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.33e-008 1.59 1000 Water 48.4 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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