10-[3-(4-Methyl-1-piperazinyl)propyl]-8-(trifluoromethyl)-10H-phenothiazin-3-ol
CN1CCN(CC1)CCCN2c3ccc(cc3Sc4c2cc(cc4)C(F)(F)F)O
InChI=1S/C21H24F3N3OS/c1-25-9-11-26(12-10-25)7-2-8-27-17-5-4-16(28)14-20(17)29-19-6-3-15(13-18(19)27)21(22,23)24/h3-6,13-14,28H,2,7-12H2,1H3
RVRFVJBAPDPEFU-UHFFFAOYSA-N
CSID:151731, http://www.chemspider.com/Chemical-Structure.151731.html (accessed 20:58, Apr 19, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.20 (Adapted Stein & Brown method) Melting Pt (deg C): 206.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-011 (Modified Grain method) Subcooled liquid VP: 7.99E-009 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): 0.3848 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6131 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 : 1.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -14.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4745 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0423 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1380 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4090 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3620 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): 1.07E-006 Pa (7.99E-009 mm Hg) Log Koa (Koawin est ): 18.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 8.73E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.9220 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.852 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.086E+006 Log Koc: 6.319 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 = 2.593 (BCF = 392) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.197E+012 hours (3.832E+011 days) Half-Life from Model Lake : 1.003E+014 hours (4.181E+012 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 3.26e-008 0.962 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight