- Double-bond stereo
(2E)-N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-3-(3-nitrophenyl)acrylamide
CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)/C=C/c3cccc(c3)[N+](=O)[O-]
InChI=1S/C17H13N3O5S2/c1-27(24,25)13-6-7-14-15(10-13)26-17(18-14)19-16(21)8-5-11-3-2-4-12(9-11)20(22)23/h2-10H,1H3,(H,18,19,21)/b8-5+
VKRDDWOCODWNCD-VMPITWQZSA-N
CSID:1479877, http://www.chemspider.com/Chemical-Structure.1479877.html (accessed 04:27, Apr 19, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.81 (Adapted Stein & Brown method) Melting Pt (deg C): 276.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method) Subcooled liquid VP: 7.98E-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): 10.66 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.673E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -18.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4606 Biowin2 (Non-Linear Model) : 0.0733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0838 (months ) Biowin4 (Primary Survey Model) : 3.3627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4787 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8405 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): 1.06E-009 Pa (7.98E-012 mm Hg) Log Koa (Koawin est ): 20.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E+003 Octanol/air (Koa) model: 1.63E+008 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 = 29.9897 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.6497 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.280 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.931 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.894E+004 Log Koc: 4.949 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 = 1.146 (BCF = 13.99) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 9.24E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.273E+017 hours (5.303E+015 days) Half-Life from Model Lake : 1.388E+018 hours (5.785E+016 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 1.21e-008 6.45 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.28e+003 hr
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