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1-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3-{3-[(2-{[2-(1-pyrrolidinyl)ethyl]amino}-5-pyrimidinyl)ethynyl]phenyl}urea
O=C(Nc1nnc(s1)C(C)(C)C)Nc4cc(C#Cc2cnc(nc2)NCCN3CCCC3)ccc4
InChI=1S/C25H30N8OS/c1-25(2,3)21-31-32-24(35-21)30-23(34)29-20-8-6-7-18(15-20)9-10-19-16-27-22(28-17-19)26-11-14-33-12-4-5-13-33/h6-8,15-17H,4-5,11-14H2,1-3H3,(H,26,27,28)(H2,29,30,32,34)
VERSIEVXFVWOAF-UHFFFAOYSA-N
CSID:9423899, http://www.chemspider.com/Chemical-Structure.9423899.html (accessed 12:29, May 22, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.23 (Adapted Stein & Brown method) Melting Pt (deg C): 303.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-016 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.2806 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.934E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -19.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1090 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5131 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5901 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6941 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0902 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): 2.99E-011 Pa (2.24E-013 mm Hg) Log Koa (Koawin est ): 23.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+005 Octanol/air (Koa) model: 1.01E+011 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 = 152.2192 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 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 : 2.854E+005 Log Koc: 5.455 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 = 2.426 (BCF = 266.6) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 6.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+018 hours (7.888E+016 days) Half-Life from Model Lake : 2.065E+019 hours (8.606E+017 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 1.05e-008 1.64 1000 Water 3.99 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.17e+003 hr
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