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- Double-bond stereo
(2E)-N-[(2-Cyanophenyl)carbamothioyl]-3-(2-thienyl)acrylamide
c1ccc(c(c1)C#N)NC(=S)NC(=O)/C=C/c2cccs2
InChI=1S/C15H11N3OS2/c16-10-11-4-1-2-6-13(11)17-15(20)18-14(19)8-7-12-5-3-9-21-12/h1-9H,(H2,17,18,19,20)/b8-7+
RNLXQZMFPBOLMZ-BQYQJAHWSA-N
CSID:679102, http://www.chemspider.com/Chemical-Structure.679102.html (accessed 00:53, Jul 6, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.36 (Adapted Stein & Brown method) Melting Pt (deg C): 226.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-011 (Modified Grain method) Subcooled liquid VP: 4.64E-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): 6.05 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.167E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -11.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3256 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months) Biowin4 (Primary Survey Model) : 3.7412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1746 Biowin6 (MITI Non-Linear Model): 0.0261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1147 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): 6.19E-007 Pa (4.64E-009 mm Hg) Log Koa (Koawin est ): 15.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85 Octanol/air (Koa) model: 506 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7319 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.3919 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.891 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 425.3 Log Koc: 2.629 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 = 1.972 (BCF = 93.82) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 3.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.961E+010 hours (1.234E+009 days) Half-Life from Model Lake : 3.231E+011 hours (1.346E+010 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 7.45e-005 4.98 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.787 8.1e+003 0 Persistence Time: 1.84e+003 hr
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