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- Double-bond stereo
(2E)-N-(Isopropylcarbamothioyl)-3-(2-thienyl)acrylamide
CC(C)NC(=S)NC(=O)/C=C/c1cccs1
InChI=1S/C11H14N2OS2/c1-8(2)12-11(15)13-10(14)6-5-9-4-3-7-16-9/h3-8H,1-2H3,(H2,12,13,14,15)/b6-5+
MTQQQROBPNEAKT-AATRIKPKSA-N
CSID:1404775, http://www.chemspider.com/Chemical-Structure.1404775.html (accessed 19:06, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.23 (Adapted Stein & Brown method) Melting Pt (deg C): 178.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-008 (Modified Grain method) Subcooled liquid VP: 1.8E-006 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): 168.5 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.018E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -8.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0467 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5286 (weeks-months) Biowin4 (Primary Survey Model) : 3.8916 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1958 Biowin6 (MITI Non-Linear Model): 0.0636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0580 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): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 11.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 0.0731 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.854 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5762 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.2363 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.086 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): 0.406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 412.9 Log Koc: 2.616 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 = 1.214 (BCF = 16.37) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 2.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.676E+007 hours (1.532E+006 days) Half-Life from Model Lake : 4.011E+008 hours (1.671E+007 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.000336 2.05 1000 Water 16.2 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 1.64e+003 hr
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