2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(10H-phenothiazin-10-yl)ethanone
c1ccc2c(c1)N(c3ccccc3S2)C(=O)CN4CCN(CC4)Cc5ccc6c(c5)OCO6
InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
UBAJTZKNDCEGKL-UHFFFAOYSA-N
CSID:65083, http://www.chemspider.com/Chemical-Structure.65083.html (accessed 16:04, Mar 28, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.60 (Adapted Stein & Brown method) Melting Pt (deg C): 261.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-013 (Modified Grain method) Subcooled liquid VP: 5.59E-011 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): 2.036 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2674.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.307E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -14.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3663 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6024 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7946 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4134 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9281 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): 7.45E-009 Pa (5.59E-011 mm Hg) Log Koa (Koawin est ): 16.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 403 Octanol/air (Koa) model: 1.58E+004 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 = 478.9639 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.079 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 1.516E+004 Log Koc: 4.181 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 = 0.827 (BCF = 6.72) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 3.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.458E+013 hours (1.441E+012 days) Half-Life from Model Lake : 3.772E+014 hours (1.572E+013 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 4.77e-006 0.451 1000 Water 23.9 4.32e+003 1000 Soil 76 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.95e+003 hr
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