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1-(4-{4-Amino-7-[3-(diethylamino)-1-propyn-1-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-3-(3-methylphenyl)urea
CCN(CC)CC#CC1=CN=C(C2=C1SC=C2C3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C)N
InChI=1S/C28H29N5OS/c1-4-33(5-2)15-7-9-21-17-30-27(29)25-24(18-35-26(21)25)20-11-13-22(14-12-20)31-28(34)32-23-10-6-8-19(3)16-23/h6,8,10-14,16-18H,4-5,15H2,1-3H3,(H2,29,30)(H2,31,32,34)
SEVCBWKJSOLMNQ-UHFFFAOYSA-N
CSID:9481216, http://www.chemspider.com/Chemical-Structure.9481216.html (accessed 16:43, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.86 (Adapted Stein & Brown method) Melting Pt (deg C): 312.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-017 (Modified Grain method) Subcooled liquid VP: 7.09E-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): 0.007168 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021988 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 : 2.97E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.720E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -20.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1330 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6658 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6851 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6965 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9238 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): 9.45E-012 Pa (7.09E-014 mm Hg) Log Koa (Koawin est ): 26.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E+005 Octanol/air (Koa) model: 1.93E+014 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 = 422.5876 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.224 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 : 3.793E+007 Log Koc: 7.579 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 = 3.902 (BCF = 7984) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 2.97E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.335E+019 hours (1.806E+018 days) Half-Life from Model Lake : 4.729E+020 hours (1.971E+019 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 9.66e-010 0.607 1000 Water 1.22 4.32e+003 1000 Soil 61 8.64e+003 1000 Sediment 37.8 3.89e+004 0 Persistence Time: 1.29e+004 hr
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