N,N-Dimethyl-2-(1-methyl-1H-pyrido[4,3,2-mn][1,3]thiazolo[5,4-b]acridin-9-yl)ethanamine
CN1C=Cc2c3ccccc3nc4c2c1c5c(c4CCN(C)C)ncs5
InChI=1S/C21H20N4S/c1-24(2)10-8-15-18-17-14(13-6-4-5-7-16(13)23-18)9-11-25(3)20(17)21-19(15)22-12-26-21/h4-7,9,11-12H,8,10H2,1-3H3
COKHRCLLFPZOEI-UHFFFAOYSA-N
CSID:115661, http://www.chemspider.com/Chemical-Structure.115661.html (accessed 16:59, Oct 4, 2023)
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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.70 (Adapted Stein & Brown method) Melting Pt (deg C): 226.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-011 (Modified Grain method) Subcooled liquid VP: 5.12E-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): 1.923 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.830E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -15.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4372 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0188 (recalcitrant) Biowin4 (Primary Survey Model) : 1.9809 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4815 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2723 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): 6.83E-007 Pa (5.12E-009 mm Hg) Log Koa (Koawin est ): 19.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39 Octanol/air (Koa) model: 2.54E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.0641 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.339E+006 Log Koc: 6.727 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 = 2.314 (BCF = 206) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 1.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.79E+013 hours (2.412E+012 days) Half-Life from Model Lake : 6.316E+014 hours (2.632E+013 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 8.46e-009 1.17 1000 Water 4.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.4 3.89e+004 0 Persistence Time: 8.04e+003 hr
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