3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-chlorobenzyl)-2,5-pyrrolidinedione
c1cc(ccc1CN2C(=O)CC(C2=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5)Cl
InChI=1S/C23H24ClN3O4/c24-18-4-1-16(2-5-18)14-27-22(28)12-19(23(27)29)26-9-7-25(8-10-26)13-17-3-6-20-21(11-17)31-15-30-20/h1-6,11,19H,7-10,12-15H2
OWPLGTCMPHVOQU-UHFFFAOYSA-N
CSID:4341277, http://www.chemspider.com/Chemical-Structure.4341277.html (accessed 14:59, Mar 29, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.35 (Adapted Stein & Brown method) Melting Pt (deg C): 274.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-014 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 153.8 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.070E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7505 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4890 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4493 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5872 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4947 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): 1.4E-009 Pa (1.05E-011 mm Hg) Log Koa (Koawin est ): 15.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+003 Octanol/air (Koa) model: 676 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 = 513.2214 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.005 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 2486 Log Koc: 3.395 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 = 0.235 (BCF = 1.719) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.547E+012 hours (3.561E+011 days) Half-Life from Model Lake : 9.324E+013 hours (3.885E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000177 0.426 1000 Water 43.8 4.32e+003 1000 Soil 56.1 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.8e+003 hr
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