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- Double-bond stereo
5-[4-(Hexyloxy)phenyl]-3-hydroxy-1-(3-methoxypropyl)-4-[(2E)-3-phenyl-2-propenoyl]-1,5-dihydro-2H-pyrrol-2-one
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)/C=C/c3ccccc3
InChI=1S/C29H35NO5/c1-3-4-5-9-21-35-24-16-14-23(15-17-24)27-26(25(31)18-13-22-11-7-6-8-12-22)28(32)29(33)30(27)19-10-20-34-2/h6-8,11-18,27,32H,3-5,9-10,19-21H2,1-2H3/b18-13+
RKPOOOPNLVWMJI-QGOAFFKASA-N
CSID:4836820, http://www.chemspider.com/Chemical-Structure.4836820.html (accessed 08:08, Apr 23, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.42 (Adapted Stein & Brown method) Melting Pt (deg C): 280.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-018 (Modified Grain method) Subcooled liquid VP: 5.33E-015 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): 0.02142 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -14.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9170 Biowin2 (Non-Linear Model) : 0.8854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4806 (weeks-months) Biowin4 (Primary Survey Model) : 3.8127 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3662 Biowin6 (MITI Non-Linear Model): 0.0796 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0938 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): 7.11E-013 Pa (5.33E-015 mm Hg) Log Koa (Koawin est ): 19.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22E+006 Octanol/air (Koa) model: 2.38E+007 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 = 112.8954 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 115.5554 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.495 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 : 9152 Log Koc: 3.962 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 = 2.508 (BCF = 322.3) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 7.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.72E+013 hours (7.166E+011 days) Half-Life from Model Lake : 1.876E+014 hours (7.817E+012 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.0324 1.93 1000 Water 6.88 900 1000 Soil 51.6 1.8e+003 1000 Sediment 41.5 8.1e+003 0 Persistence Time: 2.07e+003 hr
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