10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine
CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
ZEWQUBUPAILYHI-UHFFFAOYSA-N
CSID:5365, http://www.chemspider.com/Chemical-Structure.5365.html (accessed 13:29, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.11 Log Kow (Exper. database match) = 5.03 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.37 (Adapted Stein & Brown method) Melting Pt (deg C): 190.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-009 (Modified Grain method) BP (exp database): 202-210 @ 0.6 mm Hg deg C Subcooled liquid VP: 4.29E-007 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): 0.1101 log Kow used: 5.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 12.2 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3416 mg/L Wat Sol (Exper. database match) = 12.20 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.867E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (exp database) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5827 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0213 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1214 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4174 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5381 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 15.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 511 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.4105 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.288E+006 Log Koc: 6.110 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 = 3.173 (BCF = 1490) log Kow used: 5.03 (expkow database) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.38E+008 hours (3.908E+007 days) Half-Life from Model Lake : 1.023E+010 hours (4.264E+008 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 6.52e-006 1.51 1000 Water 2.85 4.32e+003 1000 Soil 82.3 8.64e+003 1000 Sediment 14.8 3.89e+004 0 Persistence Time: 9.54e+003 hr
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