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2-{4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl}ethyl 4-aminobutanoate
c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCOC(=O)CCCN
InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2
BABFYCSPNDKXRI-UHFFFAOYSA-N
CSID:9378339, http://www.chemspider.com/Chemical-Structure.9378339.html (accessed 09:48, Apr 26, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.90 (Adapted Stein & Brown method) Melting Pt (deg C): 248.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method) Subcooled liquid VP: 2.94E-010 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): 9.799 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 276.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.224E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -16.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1155 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3454 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4497 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0936 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9284 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): 3.92E-008 Pa (2.94E-010 mm Hg) Log Koa (Koawin est ): 20.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.5 Octanol/air (Koa) model: 4.07E+007 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 = 327.6310 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.505 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 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 : 6.053E+005 Log Koc: 5.782 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.304E-002 L/mol-sec Kb Half-Life at pH 8: 96.601 days Kb Half-Life at pH 7: 2.645 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.952 (BCF = 89.61) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 4.06E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.189E+015 hours (1.329E+014 days) Half-Life from Model Lake : 3.479E+016 hours (1.45E+015 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 3.73e-009 0.777 1000 Water 4.96 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.456 3.89e+004 0 Persistence Time: 7.49e+003 hr
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