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- Double-bond stereo
(2E)-1-(3,4-Dimethoxyphenyl)-3-{1-[2-hydroxy-3-(4-methyl-1-piperazinyl)propyl]-1H-indol-3-yl}-2-propen-1-one
CN1CCN(CC1)CC(Cn2cc(c3c2cccc3)/C=C/C(=O)c4ccc(c(c4)OC)OC)O
InChI=1S/C27H33N3O4/c1-28-12-14-29(15-13-28)18-22(31)19-30-17-21(23-6-4-5-7-24(23)30)8-10-25(32)20-9-11-26(33-2)27(16-20)34-3/h4-11,16-17,22,31H,12-15,18-19H2,1-3H3/b10-8+
QLTHCEYEFSUVDK-CSKARUKUSA-N
CSID:4852689, http://www.chemspider.com/Chemical-Structure.4852689.html (accessed 14:13, Jul 7, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.79 (Adapted Stein & Brown method) Melting Pt (deg C): 260.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-016 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 182.9 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1598.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.154E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -20.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5457 Biowin2 (Non-Linear Model) : 0.0542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6864 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0391 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9598 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): 1.72E-011 Pa (1.29E-013 mm Hg) Log Koa (Koawin est ): 23.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+005 Octanol/air (Koa) model: 3.21E+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 = 381.3862 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 384.0462 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.192 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.053 Min (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 = 785.828 Min (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 : 3.859E+004 Log Koc: 4.586 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 = -0.537 (BCF = 0.2902) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 2.64E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.775E+019 hours (1.99E+018 days) Half-Life from Model Lake : 5.209E+020 hours (2.17E+019 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 1.28e-009 0.656 1000 Water 19.4 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 0.0964 3.89e+004 0 Persistence Time: 3.45e+003 hr
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