Try beta.chemspider
1-[4-[4-amino-7-(3-amino-3-methyl-but-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(m-tolyl)urea
Cc1cccc(c1)NC(=O)Nc2ccc(cc2)c3csc4c3c(ncc4C#CC(C)(C)N)N
InChI=1S/C26H25N5OS/c1-16-5-4-6-20(13-16)31-25(32)30-19-9-7-17(8-10-19)21-15-33-23-18(11-12-26(2,3)28)14-29-24(27)22(21)23/h4-10,13-15H,28H2,1-3H3,(H2,27,29)(H2,30,31,32)
GSXRCPJTNIGKSZ-UHFFFAOYSA-N
CSID:19917330, http://www.chemspider.com/Chemical-Structure.19917330.html (accessed 01:55, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.54 (Adapted Stein & Brown method) Melting Pt (deg C): 305.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method) Subcooled liquid VP: 1.83E-013 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): 0.05091 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022451 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 : 6.15E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -21.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3215 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7949 (months ) Biowin4 (Primary Survey Model) : 2.9034 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5755 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0839 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): 2.44E-011 Pa (1.83E-013 mm Hg) Log Koa (Koawin est ): 26.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+005 Octanol/air (Koa) model: 1.51E+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 = 351.5289 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.907 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 : 1.393E+007 Log Koc: 7.144 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 = 3.295 (BCF = 1974) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 6.15E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.032E+020 hours (8.467E+018 days) Half-Life from Model Lake : 2.217E+021 hours (9.236E+019 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 2.55e-010 0.73 1000 Water 5.38 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.76e+003 hr
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