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2-(4-Oxido-4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol
FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCC[N+]4([O-])CCN(CCO)CC4
InChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)27(18-4-1-2-5-20(18)31-21)8-3-12-28(30)13-9-26(10-14-28)11-15-29/h1-2,4-7,16,29H,3,8-15H2
PBNZPYCNNDPELA-UHFFFAOYSA-N
CSID:8497140, http://www.chemspider.com/Chemical-Structure.8497140.html (accessed 00:52, May 10, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.53 (Adapted Stein & Brown method) Melting Pt (deg C): 308.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-021 (Modified Grain method) Subcooled liquid VP: 1.12E-017 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): 133.4 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.318E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -24.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2411 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3321 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4710 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2222 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6367 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): 1.49E-015 Pa (1.12E-017 mm Hg) Log Koa (Koawin est ): 25.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+009 Octanol/air (Koa) model: 1.11E+013 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 = 183.9906 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 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 : 2.094E+005 Log Koc: 5.321 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 = 0.500 (BCF = 3.162) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 6.35E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.966E+023 hours (8.19E+021 days) Half-Life from Model Lake : 2.144E+024 hours (8.935E+022 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 9.55e-009 1.4 1000 Water 46.1 4.32e+003 1000 Soil 53.8 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.73e+003 hr
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