Try beta.chemspider
- Double-bond stereo
(2E)-N-(3-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)-3-phenylacrylamide
CSc1ccc(cc1)/C=C/C(=O)c2cccc(c2)NC(=O)/C=C/c3ccccc3
InChI=1S/C25H21NO2S/c1-29-23-14-10-20(11-15-23)12-16-24(27)21-8-5-9-22(18-21)26-25(28)17-13-19-6-3-2-4-7-19/h2-18H,1H3,(H,26,28)/b16-12+,17-13+
SPRPZECDZCDYBN-UNZYHPAISA-N
CSID:21280186, http://www.chemspider.com/Chemical-Structure.21280186.html (accessed 22:34, May 9, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.33 (Adapted Stein & Brown method) Melting Pt (deg C): 257.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-013 (Modified Grain method) Subcooled liquid VP: 9.76E-011 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): 0.08339 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.797E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -14.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9024 Biowin2 (Non-Linear Model) : 0.7979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2616 (weeks-months) Biowin4 (Primary Survey Model) : 3.4594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1000 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5198 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): 1.3E-008 Pa (9.76E-011 mm Hg) Log Koa (Koawin est ): 19.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 231 Octanol/air (Koa) model: 7.35E+006 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 = 72.1728 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.4928 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 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 : 2.011E+005 Log Koc: 5.303 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 = 2.579 (BCF = 379) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 1.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.395E+012 hours (2.664E+011 days) Half-Life from Model Lake : 6.976E+013 hours (2.907E+012 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 1.55e-005 2.8 1000 Water 6.27 900 1000 Soil 63.8 1.8e+003 1000 Sediment 29.9 8.1e+003 0 Persistence Time: 2.57e+003 hr
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