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- Double-bond stereo
(2E)-N-[3-(Methylsulfanyl)phenyl]-3-phenylacrylamide
CSc1cccc(c1)NC(=O)/C=C/c2ccccc2
InChI=1S/C16H15NOS/c1-19-15-9-5-8-14(12-15)17-16(18)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,17,18)/b11-10+
CGMYLGJTNSIHMF-ZHACJKMWSA-N
CSID:780747, http://www.chemspider.com/Chemical-Structure.780747.html (accessed 19:47, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.13 (Adapted Stein & Brown method) Melting Pt (deg C): 180.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-008 (Modified Grain method) Subcooled liquid VP: 4.88E-007 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): 13.15 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.180E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -9.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9575 Biowin2 (Non-Linear Model) : 0.9753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5717 (weeks-months) Biowin4 (Primary Survey Model) : 3.6694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1242 Biowin6 (MITI Non-Linear Model): 0.0389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5991 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): 6.51E-005 Pa (4.88E-007 mm Hg) Log Koa (Koawin est ): 13.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0461 Octanol/air (Koa) model: 6.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.625 Mackay model : 0.787 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.8008 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.4608 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.574 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): 0.706 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9269 Log Koc: 3.967 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 = 2.137 (BCF = 137.1) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 4.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.261E+008 hours (9.421E+006 days) Half-Life from Model Lake : 2.466E+009 hours (1.028E+008 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.0001 1.11 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.85e+003 hr
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