10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine
CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
SLVMESMUVMCQIY-UHFFFAOYSA-N
CSID:3936, http://www.chemspider.com/Chemical-Structure.3936.html (accessed 12:01, Mar 29, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.65 (Adapted Stein & Brown method) Melting Pt (deg C): 220.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.9E-011 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 0.04517 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.896E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -13.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1530 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8353 (months ) Biowin4 (Primary Survey Model) : 2.7140 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3591 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5294 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): 1.31E-006 Pa (9.79E-009 mm Hg) Log Koa (Koawin est ): 19.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3 Octanol/air (Koa) model: 2.71E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.8927 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.383 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.465E+005 Log Koc: 5.166 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 = 3.639 (BCF = 4353) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 9.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.219E+012 hours (5.081E+010 days) Half-Life from Model Lake : 1.33E+013 hours (5.543E+011 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 3.76e-007 0.879 1000 Water 3.54 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 38.6 1.3e+004 0 Persistence Time: 4.54e+003 hr
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