Try beta.chemspider
Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-[(4-phenyl-1-piperazinyl)methyl]-5-pyrimidinecarboxylate
CCOC(=O)c1cnc(nc1CN2CCN(CC2)c3ccccc3)Nc4nc5ccccc5o4
InChI=1S/C25H26N6O3/c1-2-33-23(32)19-16-26-24(29-25-28-20-10-6-7-11-22(20)34-25)27-21(19)17-30-12-14-31(15-13-30)18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3,(H,26,27,28,29)
HFQJZJGEARJFHZ-UHFFFAOYSA-N
CSID:2228436, http://www.chemspider.com/Chemical-Structure.2228436.html (accessed 10:21, May 9, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.21 (Adapted Stein & Brown method) Melting Pt (deg C): 258.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-013 (Modified Grain method) Subcooled liquid VP: 8.22E-011 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): 3.004 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.639E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -16.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1873 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7036 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7357 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4804 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6967 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): 1.1E-008 Pa (8.22E-011 mm Hg) Log Koa (Koawin est ): 20.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 274 Octanol/air (Koa) model: 1.36E+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 = 465.7425 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.535 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 : 6.704E+005 Log Koc: 5.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.591 (BCF = 389.6) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 8.2E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+015 hours (6.37E+013 days) Half-Life from Model Lake : 1.668E+016 hours (6.95E+014 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 2.56e-008 0.551 1000 Water 3.8 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.28 3.89e+004 0 Persistence Time: 8.34e+003 hr
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