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Methyl [4-({[4-(2-pyrimidinyl)-1-piperazinyl]carbonothioyl}amino)phenyl]acetate
COC(=O)Cc1ccc(cc1)NC(=S)N2CCN(CC2)c3ncccn3
InChI=1S/C18H21N5O2S/c1-25-16(24)13-14-3-5-15(6-4-14)21-18(26)23-11-9-22(10-12-23)17-19-7-2-8-20-17/h2-8H,9-13H2,1H3,(H,21,26)
UHOMIYWEVOORHS-UHFFFAOYSA-N
CSID:1530075, http://www.chemspider.com/Chemical-Structure.1530075.html (accessed 23:45, Apr 23, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.15 (Adapted Stein & Brown method) Melting Pt (deg C): 211.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-010 (Modified Grain method) Subcooled liquid VP: 3.24E-008 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): 574.2 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.894E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -10.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8044 Biowin2 (Non-Linear Model) : 0.9458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1346 (months ) Biowin4 (Primary Survey Model) : 3.3897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0737 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9842 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): 4.32E-006 Pa (3.24E-008 mm Hg) Log Koa (Koawin est ): 12.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.694 Octanol/air (Koa) model: 0.724 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.5252 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 504.5 Log Koc: 2.703 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.023 (BCF = 10.54) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.836E+008 hours (3.265E+007 days) Half-Life from Model Lake : 8.549E+009 hours (3.562E+008 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.000358 1.51 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.12e+003 hr
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