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- 1 of 1 defined stereocentres
1-[2-(Cyclopropylamino)-2-oxoethyl]-4-{(1S)-2-[(4-fluorophenyl)amino]-2-oxo-1-phenylethyl}piperazinediium
O=C(NC1CC1)C[NH+]4CC[NH+]([C@@H](c2ccccc2)C(=O)Nc3ccc(F)cc3)CC4
InChI=1S/C23H27FN4O2/c24-18-6-8-20(9-7-18)26-23(30)22(17-4-2-1-3-5-17)28-14-12-27(13-15-28)16-21(29)25-19-10-11-19/h1-9,19,22H,10-16H2,(H,25,29)(H,26,30)/p+2/t22-/m0/s1
RZDCKHQAJRFHCY-QFIPXVFZSA-P
CSID:7648359, http://www.chemspider.com/Chemical-Structure.7648359.html (accessed 23:10, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.73 (Adapted Stein & Brown method) Melting Pt (deg C): 268.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-014 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 17.75 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -15.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1200 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2891 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1087 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1637 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7116 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): 3.19E-009 Pa (2.39E-011 mm Hg) Log Koa (Koawin est ): 17.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 941 Octanol/air (Koa) model: 1.52E+005 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 = 209.3964 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 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 : 2.567E+004 Log Koc: 4.409 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 = 1.258 (BCF = 18.11) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.37E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.659E+013 hours (3.608E+012 days) Half-Life from Model Lake : 9.446E+014 hours (3.936E+013 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 2.67e-006 1.23 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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