N~4~-(5-Cyclopropyl-1H-pyrazol-3-yl)-6-[2-(dimethylamino)ethoxy]-N~2~-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,4-pyrimidinediamine
n1nc(cc1Nc2nc(nc(OCCN(C)C)c2)NCc4onc(c3ccccc3)c4)C5CC5
InChI=1S/C24H28N8O2/c1-32(2)10-11-33-23-14-21(26-22-13-19(29-30-22)17-8-9-17)27-24(28-23)25-15-18-12-20(31-34-18)16-6-4-3-5-7-16/h3-7,12-14,17H,8-11,15H2,1-2H3,(H3,25,26,27,28,29,30)
SMQFYWPXCHICKV-UHFFFAOYSA-N
CSID:9765478, http://www.chemspider.com/Chemical-Structure.9765478.html (accessed 13:59, Apr 19, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.64 (Adapted Stein & Brown method) Melting Pt (deg C): 282.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-015 (Modified Grain method) Subcooled liquid VP: 3.89E-012 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): 57.1 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.922E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -18.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1702 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5458 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6920 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7236 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5975 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): 5.19E-010 Pa (3.89E-012 mm Hg) Log Koa (Koawin est ): 20.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E+003 Octanol/air (Koa) model: 1.62E+008 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 = 314.7405 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.468 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 : 4.104E+005 Log Koc: 5.613 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 = 1.426 (BCF = 26.67) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 2.13E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.899E+016 hours (2.458E+015 days) Half-Life from Model Lake : 6.435E+017 hours (2.681E+016 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 2.36e-008 0.816 1000 Water 8.84 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 0.139 3.89e+004 0 Persistence Time: 5.69e+003 hr
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