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3-[4-({4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl}amino)phenyl]-N-[2-(diethylamino)ethyl]propanamide
O=C(NCCN(CC)CC)CCc1ccc(cc1)Nc2nccc(n2)Nc3nnc(c3)C4CC4
InChI=1S/C25H34N8O/c1-3-33(4-2)16-15-26-24(34)12-7-18-5-10-20(11-6-18)28-25-27-14-13-22(30-25)29-23-17-21(31-32-23)19-8-9-19/h5-6,10-11,13-14,17,19H,3-4,7-9,12,15-16H2,1-2H3,(H,26,34)(H3,27,28,29,30,31,32)
LUEFFYHPYBBWMU-UHFFFAOYSA-N
CSID:9830320, http://www.chemspider.com/Chemical-Structure.9830320.html (accessed 20:16, May 8, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.72 (Adapted Stein & Brown method) Melting Pt (deg C): 304.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-016 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 3.456 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.906E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -20.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1740 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4483 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7439 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6583 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5027 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): 2.89E-011 Pa (2.17E-013 mm Hg) Log Koa (Koawin est ): 23.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+005 Octanol/air (Koa) model: 4.48E+010 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 = 309.2206 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.905 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.799E+005 Log Koc: 5.447 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 = 1.604 (BCF = 40.14) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.31E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.613E+018 hours (4.005E+017 days) Half-Life from Model Lake : 1.049E+020 hours (4.369E+018 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 2.63e-009 0.83 1000 Water 6.91 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 0.19 3.89e+004 0 Persistence Time: 6.46e+003 hr
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