2-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-butyn-1-yl}-2-phenyl-1H-indene-1,3(2H)-dione
COc1ccccc1N2CCN(CC2)CC#CCC3(C(=O)c4ccccc4C3=O)c5ccccc5
InChI=1S/C30H28N2O3/c1-35-27-16-8-7-15-26(27)32-21-19-31(20-22-32)18-10-9-17-30(23-11-3-2-4-12-23)28(33)24-13-5-6-14-25(24)29(30)34/h2-8,11-16H,17-22H2,1H3
VSSRHYYRJYZXOJ-UHFFFAOYSA-N
CSID:187874, http://www.chemspider.com/Chemical-Structure.187874.html (accessed 17:16, Apr 19, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.47 (Adapted Stein & Brown method) Melting Pt (deg C): 264.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-014 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 0.6212 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.591E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -16.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2056 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3697 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4856 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0563 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7837 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): 4.93E-009 Pa (3.7E-011 mm Hg) Log Koa (Koawin est ): 21.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 608 Octanol/air (Koa) model: 3.48E+008 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 = 280.7105 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.434 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 1.6E+005 Log Koc: 5.204 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 = 2.333 (BCF = 215.4) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 1.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.821E+014 hours (2.842E+013 days) Half-Life from Model Lake : 7.441E+015 hours (3.101E+014 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 1.16e-007 0.914 1000 Water 2.85 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 14.8 3.89e+004 0 Persistence Time: 9.55e+003 hr
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