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2,2-Dimethyl-N-[4-({4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1-piperazinyl)-2-pyrimidinyl}sulfanyl)phenyl]propanamide
O=C(Nc4ccc(Sc1nc(cc(n1)Nc2nnc(c2)C)N3CCNCC3)cc4)C(C)(C)C
InChI=1S/C23H30N8OS/c1-15-13-19(30-29-15)26-18-14-20(31-11-9-24-10-12-31)28-22(27-18)33-17-7-5-16(6-8-17)25-21(32)23(2,3)4/h5-8,13-14,24H,9-12H2,1-4H3,(H,25,32)(H2,26,27,28,29,30)
MXVFAWOAVMYQQW-UHFFFAOYSA-N
CSID:9928988, http://www.chemspider.com/Chemical-Structure.9928988.html (accessed 19:25, May 21, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.63 (Adapted Stein & Brown method) Melting Pt (deg C): 311.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-017 (Modified Grain method) Subcooled liquid VP: 8.14E-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): 16.43 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9477.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.853E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -22.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3211 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4615 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8049 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5201 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9045 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): 1.09E-011 Pa (8.14E-014 mm Hg) Log Koa (Koawin est ): 24.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+005 Octanol/air (Koa) model: 1.62E+012 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 = 307.4633 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.047 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 : 9.71E+004 Log Koc: 4.987 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 = 0.970 (BCF = 9.335) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 5.49E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.304E+021 hours (9.599E+019 days) Half-Life from Model Lake : 2.513E+022 hours (1.047E+021 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 5.68e-011 0.835 1000 Water 18.9 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 3.51e+003 hr
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