2-[2-Chloro-4-(2-hydroxyethyl)-1-piperazinyl]-1-(10H-phenothiazin-10-yl)ethanone
c1ccc2c(c1)N(c3ccccc3S2)C(=O)CN4CCN(CC4Cl)CCO
InChI=1S/C20H22ClN3O2S/c21-19-13-22(11-12-25)9-10-23(19)14-20(26)24-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)24/h1-8,19,25H,9-14H2
QBQDWGIHSQZQMN-UHFFFAOYSA-N
CSID:4956547, http://www.chemspider.com/Chemical-Structure.4956547.html (accessed 10:49, Apr 20, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.89 (Adapted Stein & Brown method) Melting Pt (deg C): 238.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-014 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 46.1 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1134e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.179E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -17.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4022 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0847 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7695 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): 5.07E-010 Pa (3.8E-012 mm Hg) Log Koa (Koawin est ): 18.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E+003 Octanol/air (Koa) model: 9.4E+005 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 = 69.5389 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.846 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 : 5928 Log Koc: 3.773 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: 0.81 (estimated) Volatilization from Water: Henry LC: 4.13E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+016 hours (1.187E+015 days) Half-Life from Model Lake : 3.108E+017 hours (1.295E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.28e-007 3.69 1000 Water 49.3 4.32e+003 1000 Soil 50.6 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.63e+003 hr
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