Try beta.chemspider
10-{3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl}-8-(trifluoromethyl)-10H-phenothiazin-3-ol
c1cc2c(cc1C(F)(F)F)N(c3ccc(cc3S2)O)CCCN4CCN(CC4)CCO
InChI=1S/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2
XVCSDQAFEIGVBC-UHFFFAOYSA-N
CSID:148229, http://www.chemspider.com/Chemical-Structure.148229.html (accessed 12:06, Apr 24, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.26 (Adapted Stein & Brown method) Melting Pt (deg C): 232.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-014 (Modified Grain method) Subcooled liquid VP: 9.36E-012 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): 1.69 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.939E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -18.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3300 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1359 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2241 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2388 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0977 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): 1.25E-009 Pa (9.36E-012 mm Hg) Log Koa (Koawin est ): 21.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+003 Octanol/air (Koa) model: 1.89E+009 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 = 280.5021 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.455 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.248E+005 Log Koc: 5.352 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 = 1.194 (BCF = 15.61) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 6.34E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.967E+017 hours (8.194E+015 days) Half-Life from Model Lake : 2.145E+018 hours (8.939E+016 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 1.74e-009 0.915 1000 Water 5.38 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.336 3.89e+004 0 Persistence Time: 7.23e+003 hr
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