2-Methyl-2-propanyl 4-(4-{[(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetyl]amino}phenyl)-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Cc3c4ccccc4c(=O)n(n3)C
InChI=1S/C26H31N5O4/c1-26(2,3)35-25(34)31-15-13-30(14-16-31)19-11-9-18(10-12-19)27-23(32)17-22-20-7-5-6-8-21(20)24(33)29(4)28-22/h5-12H,13-17H2,1-4H3,(H,27,32)
WOPOMJOPBWTLLP-UHFFFAOYSA-N
CSID:567047, http://www.chemspider.com/Chemical-Structure.567047.html (accessed 04:22, Apr 20, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.07 (Adapted Stein & Brown method) Melting Pt (deg C): 295.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-016 (Modified Grain method) Subcooled liquid VP: 6.84E-013 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): 0.3109 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.350E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -17.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4207 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5760 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1163 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4470 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6767 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): 9.12E-011 Pa (6.84E-013 mm Hg) Log Koa (Koawin est ): 21.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E+004 Octanol/air (Koa) model: 1.63E+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 = 138.8029 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 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 : 1.041E+005 Log Koc: 5.017 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.461 (BCF = 289) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 4.74E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.699E+016 hours (1.125E+015 days) Half-Life from Model Lake : 2.945E+017 hours (1.227E+016 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 2.25e-007 1.85 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.21e+003 hr
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