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- 1 of 1 defined stereocentres
1-(2-Hydroxyethyl)-4-(4-nitro-3-{[(1R)-1-phenylethyl]amino}phenyl)piperazin-1-ium
[O-][N+](=O)c1c(cc(cc1)N2CC[NH+](CC2)CCO)N[C@@H](c3ccccc3)C
InChI=1S/C20H26N4O3/c1-16(17-5-3-2-4-6-17)21-19-15-18(7-8-20(19)24(26)27)23-11-9-22(10-12-23)13-14-25/h2-8,15-16,21,25H,9-14H2,1H3/p+1/t16-/m1/s1
KSWMMSXKVYUSPZ-MRXNPFEDSA-O
CSID:5451506, http://www.chemspider.com/Chemical-Structure.5451506.html (accessed 22:38, Aug 2, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.96 (Adapted Stein & Brown method) Melting Pt (deg C): 218.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-013 (Modified Grain method) Subcooled liquid VP: 7.49E-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): 267.6 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 284.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.169E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -15.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0913 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7484 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6548 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5096 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6926 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): 9.99E-009 Pa (7.49E-011 mm Hg) Log Koa (Koawin est ): 18.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 300 Octanol/air (Koa) model: 2.96E+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 = 341.7903 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.532 Min 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 : 8033 Log Koc: 3.905 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 = 0.677 (BCF = 4.756) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 8.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+014 hours (5.422E+012 days) Half-Life from Model Lake : 1.42E+015 hours (5.915E+013 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 3.87e-007 0.751 1000 Water 10.4 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 0.122 3.89e+004 0 Persistence Time: 5.21e+003 hr
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