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- Double-bond stereo
(2E)-N-Butyl-3-(4-{[2-(4-fluorophenyl)-5-hydroxy-3-methyl-1H-indol-1-yl]methyl}phenyl)-N-methylacrylamide
Fc4ccc(c2c(c1cc(O)ccc1n2Cc3ccc(\C=C\C(=O)N(CCCC)C)cc3)C)cc4
InChI=1S/C30H31FN2O2/c1-4-5-18-32(3)29(35)17-10-22-6-8-23(9-7-22)20-33-28-16-15-26(34)19-27(28)21(2)30(33)24-11-13-25(31)14-12-24/h6-17,19,34H,4-5,18,20H2,1-3H3/b17-10+
XVWDHHFDINPHBW-LICLKQGHSA-N
CSID:7980540, http://www.chemspider.com/Chemical-Structure.7980540.html (accessed 00:02, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.97 (Adapted Stein & Brown method) Melting Pt (deg C): 277.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-016 (Modified Grain method) Subcooled liquid VP: 4.81E-013 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): 0.002349 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.098E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -15.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2026 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9779 (months ) Biowin4 (Primary Survey Model) : 3.6279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2420 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6259 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): 6.41E-011 Pa (4.81E-013 mm Hg) Log Koa (Koawin est ): 22.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E+004 Octanol/air (Koa) model: 1.45E+010 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 = 250.2469 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 252.9069 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.508 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] Reaction With Nitrate Radicals May Be Important! 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 : 3.407E+008 Log Koc: 8.532 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 = 4.371 (BCF = 2.348e+004) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 8.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+014 hours (6.097E+012 days) Half-Life from Model Lake : 1.596E+015 hours (6.651E+013 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 6.91e-005 0.987 1000 Water 1.22 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 6.17e+003 hr
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