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Butyl 4-[3-(4'-carbamoyl-1,4'-bipiperidin-1'-yl)-2,5-dioxo-1-pyrrolidinyl]benzoate
CCCCOC(=O)c1ccc(cc1)N2C(=O)CC(C2=O)N3CCC(CC3)(C(=O)N)N4CCCCC4
InChI=1S/C26H36N4O5/c1-2-3-17-35-24(33)19-7-9-20(10-8-19)30-22(31)18-21(23(30)32)28-15-11-26(12-16-28,25(27)34)29-13-5-4-6-14-29/h7-10,21H,2-6,11-18H2,1H3,(H2,27,34)
BIHITLHVKDBYBP-UHFFFAOYSA-N
CSID:2209653, http://www.chemspider.com/Chemical-Structure.2209653.html (accessed 14:57, Jun 16, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.60 (Adapted Stein & Brown method) Melting Pt (deg C): 319.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-017 (Modified Grain method) Subcooled liquid VP: 2.84E-014 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): 81.31 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.074E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -17.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4152 Biowin2 (Non-Linear Model) : 0.1935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7909 (months ) Biowin4 (Primary Survey Model) : 3.1226 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0300 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9056 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): 3.79E-012 Pa (2.84E-014 mm Hg) Log Koa (Koawin est ): 19.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E+005 Octanol/air (Koa) model: 3.21E+006 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 = 234.0402 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 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 : 1.378E+005 Log Koc: 5.139 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.126E-001 L/mol-sec Kb Half-Life at pH 8: 71.217 days Kb Half-Life at pH 7: 1.950 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.241 (BCF = 1.741) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 3.11E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.144E+016 hours (1.727E+015 days) Half-Life from Model Lake : 4.521E+017 hours (1.884E+016 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.52e-005 1.1 1000 Water 40.1 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 0.0909 1.3e+004 0 Persistence Time: 1.36e+003 hr
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