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1-[4-[4-amino-7-(3-morpholinoprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(m-tolyl)urea
Cc1cccc(c1)NC(=O)Nc2ccc(cc2)c3csc4c3c(ncc4C#CCN5CCOCC5)N
InChI=1S/C28H27N5O2S/c1-19-4-2-6-23(16-19)32-28(34)31-22-9-7-20(8-10-22)24-18-36-26-21(17-30-27(29)25(24)26)5-3-11-33-12-14-35-15-13-33/h2,4,6-10,16-18H,11-15H2,1H3,(H2,29,30)(H2,31,32,34)
HKZKELVPGXJIMW-UHFFFAOYSA-N
CSID:19917397, http://www.chemspider.com/Chemical-Structure.19917397.html (accessed 19:34, Jun 5, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.41 (Adapted Stein & Brown method) Melting Pt (deg C): 324.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-018 (Modified Grain method) Subcooled liquid VP: 1.45E-014 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): 0.08612 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Neutral Organics Ureas(substituted) Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.592E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -23.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2211 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6262 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6551 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7574 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5540 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): 1.93E-012 Pa (1.45E-014 mm Hg) Log Koa (Koawin est ): 27.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+006 Octanol/air (Koa) model: 2.13E+015 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 = 479.6996 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.054 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 4.228E+006 Log Koc: 6.626 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 = 2.848 (BCF = 704.8) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.15E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+022 hours (4.732E+020 days) Half-Life from Model Lake : 1.239E+023 hours (5.162E+021 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 2.93e-011 0.535 1000 Water 3.45 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.85 3.89e+004 0 Persistence Time: 8.72e+003 hr
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