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Methyl (4-{[3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-1-piperidinyl]sulfonyl}phenyl)carbamate
COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC(C2)C(=O)Nc3cccc4c3OCCO4
InChI=1S/C22H25N3O7S/c1-30-22(27)23-16-7-9-17(10-8-16)33(28,29)25-11-3-4-15(14-25)21(26)24-18-5-2-6-19-20(18)32-13-12-31-19/h2,5-10,15H,3-4,11-14H2,1H3,(H,23,27)(H,24,26)
GKIAEWKTXYXHNG-UHFFFAOYSA-N
CSID:2210335, http://www.chemspider.com/Chemical-Structure.2210335.html (accessed 19:54, Apr 29, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.58 (Adapted Stein & Brown method) Melting Pt (deg C): 290.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-015 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 27.19 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.130E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -16.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0747 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9312 (months ) Biowin4 (Primary Survey Model) : 3.7150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0402 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8040 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): 1.63E-010 Pa (1.22E-012 mm Hg) Log Koa (Koawin est ): 17.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+004 Octanol/air (Koa) model: 2.44E+005 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 = 194.8948 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 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 : 1.045E+004 Log Koc: 4.019 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.101E-003 L/mol-sec Kb Half-Life at pH 8: 19.952 years Kb Half-Life at pH 7: 199.523 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.722 (BCF = 5.271) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 1.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.338E+014 hours (3.057E+013 days) Half-Life from Model Lake : 8.005E+015 hours (3.335E+014 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 2.1e-005 1.32 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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