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- Charge
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- 1 of 1 defined stereocentres
1-[(3S)-2,5-Dioxo-1-(2-phenylethyl)-3-pyrrolidinyl]-4-[(2Z)-3-phenyl-2-propen-1-yl]piperazinediium
O=C1N(C(=O)[C@H](C1)[NH+]3CC[NH+](C/C=C\c2ccccc2)CC3)CCc4ccccc4
InChI=1S/C25H29N3O2/c29-24-20-23(25(30)28(24)15-13-22-10-5-2-6-11-22)27-18-16-26(17-19-27)14-7-12-21-8-3-1-4-9-21/h1-12,23H,13-20H2/p+2/b12-7-/t23-/m0/s1
VETVGDMEYSWJDV-JIQDCKGJSA-P
CSID:5630797, http://www.chemspider.com/Chemical-Structure.5630797.html (accessed 22:45, Jun 15, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.04 (Adapted Stein & Brown method) Melting Pt (deg C): 264.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-014 (Modified Grain method) Subcooled liquid VP: 4.03E-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): 5.927 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.681E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4558 Biowin2 (Non-Linear Model) : 0.0478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7670 (months ) Biowin4 (Primary Survey Model) : 2.6308 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4092 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6090 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): 5.37E-009 Pa (4.03E-011 mm Hg) Log Koa (Koawin est ): 16.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 558 Octanol/air (Koa) model: 8.39E+003 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 = 302.8826 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 310.4826 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.426 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.804 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 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 : 8.905E+005 Log Koc: 5.950 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 = 1.727 (BCF = 53.29) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.164E+012 hours (4.852E+010 days) Half-Life from Model Lake : 1.27E+013 hours (5.293E+011 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.0002 0.7 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.364 1.3e+004 0 Persistence Time: 2.72e+003 hr
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