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- 1 of 1 defined stereocentres
4-(2-Fluorophenyl)-1-{[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)-1-imidazolidinyl]methyl}piperazin-1-ium
O=C1N(C(=O)N[C@@]1(C)CCc2ccccc2)C[NH+]4CCN(c3c(F)cccc3)CC4
InChI=1S/C23H27FN4O2/c1-23(12-11-18-7-3-2-4-8-18)21(29)28(22(30)25-23)17-26-13-15-27(16-14-26)20-10-6-5-9-19(20)24/h2-10H,11-17H2,1H3,(H,25,30)/p+1/t23-/m0/s1
ZKAXWRJRWGPJMB-QHCPKHFHSA-O
CSID:6071062, http://www.chemspider.com/Chemical-Structure.6071062.html (accessed 22:41, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.98 (Adapted Stein & Brown method) Melting Pt (deg C): 261.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 5.47E-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): 4.323 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.978 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 : 8.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.762E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -11.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6696 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1105 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4759 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3973 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9180 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): 7.29E-009 Pa (5.47E-011 mm Hg) Log Koa (Koawin est ): 14.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 411 Octanol/air (Koa) model: 135 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 = 206.8217 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.556E+004 Log Koc: 4.932 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 = 1.811 (BCF = 64.74) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 8.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+010 hours (6.095E+008 days) Half-Life from Model Lake : 1.596E+011 hours (6.649E+009 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.0034 1.24 1000 Water 6.19 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.346 3.89e+004 0 Persistence Time: 6.02e+003 hr
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