Try beta.chemspider
{4-Amino-6-[(2-ethylphenyl)amino]-1,3,5-triazin-2-yl}methyl 1-(4-chlorobenzoyl)-4-piperidinecarboxylate
CCc1ccccc1Nc2nc(nc(n2)N)COC(=O)C3CCN(CC3)C(=O)c4ccc(cc4)Cl
InChI=1S/C25H27ClN6O3/c1-2-16-5-3-4-6-20(16)28-25-30-21(29-24(27)31-25)15-35-23(34)18-11-13-32(14-12-18)22(33)17-7-9-19(26)10-8-17/h3-10,18H,2,11-15H2,1H3,(H3,27,28,29,30,31)
IPQXUEQFRZNFAR-UHFFFAOYSA-N
CSID:11026801, http://www.chemspider.com/Chemical-Structure.11026801.html (accessed 13:41, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.10 (Adapted Stein & Brown method) Melting Pt (deg C): 285.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-015 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.09129 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.283E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -17.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3105 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3941 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4364 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0088 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): 3.29E-010 Pa (2.47E-012 mm Hg) Log Koa (Koawin est ): 21.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+003 Octanol/air (Koa) model: 1.9E+009 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 = 211.0429 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs 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 : 2.164E+005 Log Koc: 5.335 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.849E-003 L/mol-sec Kb Half-Life at pH 8: 3.755 years Kb Half-Life at pH 7: 37.548 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.520 (BCF = 331.5) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 1.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034E+016 hours (4.308E+014 days) Half-Life from Model Lake : 1.128E+017 hours (4.699E+015 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 1.47e-007 1.22 1000 Water 3.47 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 6.71 3.89e+004 0 Persistence Time: 8.71e+003 hr
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