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1-[(3S)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-dioxo-3-pyrrolidinyl]-4-phenylpiperazin-1-ium
O=C5N(c1ccc2OCCOc2c1)C(=O)[C@@H]([NH+]4CCN(c3ccccc3)CC4)C5
InChI=1S/C22H23N3O4/c26-21-15-18(24-10-8-23(9-11-24)16-4-2-1-3-5-16)22(27)25(21)17-6-7-19-20(14-17)29-13-12-28-19/h1-7,14,18H,8-13,15H2/p+1/t18-/m0/s1
REUAVQCOHSRIGS-SFHVURJKSA-O
CSID:5345089, http://www.chemspider.com/Chemical-Structure.5345089.html (accessed 16:53, May 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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.11 (Adapted Stein & Brown method) Melting Pt (deg C): 260.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 1281 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2499e+005 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 : 1.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.507E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -13.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4169 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8248 (months ) Biowin4 (Primary Survey Model) : 2.6895 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4149 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1083 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): 8.16E-009 Pa (6.12E-011 mm Hg) Log Koa (Koawin est ): 13.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 9.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 536.5073 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.354 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 192.9 Log Koc: 2.285 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 = 0.500 (BCF = 3.162) log Kow used: 0.49 (estimated) Volatilization from Water: Henry LC: 1.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.836E+011 hours (2.432E+010 days) Half-Life from Model Lake : 6.366E+012 hours (2.653E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000573 0.439 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.19e+003 hr
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