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Methyl [4-({4-[(1,3-benzodioxol-5-ylmethyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamate
COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCc3ccc4c(c3)OCO4
InChI=1S/C22H25N3O7S/c1-30-22(27)24-17-3-5-18(6-4-17)33(28,29)25-10-8-16(9-11-25)21(26)23-13-15-2-7-19-20(12-15)32-14-31-19/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)
WWPGKUVJNZMLOJ-UHFFFAOYSA-N
CSID:2792372, http://www.chemspider.com/Chemical-Structure.2792372.html (accessed 18:57, May 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.11 (Adapted Stein & Brown method) Melting Pt (deg C): 288.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-015 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 158.7 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 849.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.082E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -14.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1161 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0301 (months ) Biowin4 (Primary Survey Model) : 3.5413 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4041 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4628 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): 2.28E-010 Pa (1.71E-012 mm Hg) Log Koa (Koawin est ): 15.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 791 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 = 325.4080 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.666 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 266.9 Log Koc: 2.426 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 6.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+013 hours (7.858E+011 days) Half-Life from Model Lake : 2.057E+014 hours (8.572E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000774 0.618 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.26e+003 hr
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