Try beta.chemspider
- Double-bond stereo
(2E)-N-[3-(2-Oxopropyl)-1,2,4-thiadiazol-5-yl]-3-(2-thienyl)acrylamide
CC(=O)Cc1nc(sn1)NC(=O)/C=C/c2cccs2
InChI=1S/C12H11N3O2S2/c1-8(16)7-10-13-12(19-15-10)14-11(17)5-4-9-3-2-6-18-9/h2-6H,7H2,1H3,(H,13,14,15,17)/b5-4+
CQWIJQHWMZMKIX-SNAWJCMRSA-N
CSID:1606614, http://www.chemspider.com/Chemical-Structure.1606614.html (accessed 10:31, Jul 7, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.06 (Adapted Stein & Brown method) Melting Pt (deg C): 205.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-010 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 684.4 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.512E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -14.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8795 Biowin2 (Non-Linear Model) : 0.8400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3993 (weeks-months) Biowin4 (Primary Survey Model) : 3.5392 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0655 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7584 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): 8.72E-006 Pa (6.54E-008 mm Hg) Log Koa (Koawin est ): 15.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2022 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.8622 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.906 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): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.61 Log Koc: 1.678 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 = 0.465 (BCF = 2.92) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.196E+012 hours (2.165E+011 days) Half-Life from Model Lake : 5.668E+013 hours (2.362E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 4.28e-008 6.42 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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