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1-(1,3-Benzodioxol-5-ylmethyl)-4-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]piperazinediium
O=C2N(c1cc(ccc1C)C)C(=O)[C@H](C2)[NH+]3CC[NH+](CC3)Cc4ccc5OCOc5c4
InChI=1S/C24H27N3O4/c1-16-3-4-17(2)19(11-16)27-23(28)13-20(24(27)29)26-9-7-25(8-10-26)14-18-5-6-21-22(12-18)31-15-30-21/h3-6,11-12,20H,7-10,13-15H2,1-2H3/p+2/t20-/m0/s1
LXAFBBKHOSZCSH-FQEVSTJZSA-P
CSID:5342716, http://www.chemspider.com/Chemical-Structure.5342716.html (accessed 07:26, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.25 (Adapted Stein & Brown method) Melting Pt (deg C): 271.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-014 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 970.9 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7722.6 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 : 6.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.805E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -12.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4490 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5911 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5071 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4022 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7332 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): 2.15E-009 Pa (1.61E-011 mm Hg) Log Koa (Koawin est ): 12.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+003 Octanol/air (Koa) model: 2.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 532.7286 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.456 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 : 506 Log Koc: 2.704 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: 0.43 (estimated) Volatilization from Water: Henry LC: 6.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.75E+011 hours (7.29E+009 days) Half-Life from Model Lake : 1.909E+012 hours (7.953E+010 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 0.00481 0.412 1000 Water 53.3 4.32e+003 1000 Soil 46.6 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 1.36e+003 hr
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