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N-(2-Chloro-5-methoxy-4-{[3-(1-pyrrolidinyl)propyl]carbamoyl}phenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CC1=C(SCCO1)C(=O)Nc2cc(c(cc2Cl)C(=O)NCCCN3CCCC3)OC
InChI=1S/C21H28ClN3O4S/c1-14-19(30-11-10-29-14)21(27)24-17-13-18(28-2)15(12-16(17)22)20(26)23-6-5-9-25-7-3-4-8-25/h12-13H,3-11H2,1-2H3,(H,23,26)(H,24,27)
RHHZXNWMRLALJE-UHFFFAOYSA-N
CSID:20349441, http://www.chemspider.com/Chemical-Structure.20349441.html (accessed 05:45, Jun 15, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.58 (Adapted Stein & Brown method) Melting Pt (deg C): 287.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-015 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 32.01 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2817.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.609E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -16.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3486 Biowin2 (Non-Linear Model) : 0.0300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5593 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0167 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8481 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): 2.65E-010 Pa (1.99E-012 mm Hg) Log Koa (Koawin est ): 18.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+004 Octanol/air (Koa) model: 1.57E+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 = 314.2291 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.508 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 1367 Log Koc: 3.136 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.781 (BCF = 6.042) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 3.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.923E+015 hours (1.635E+014 days) Half-Life from Model Lake : 4.28E+016 hours (1.783E+015 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.44e-006 0.699 1000 Water 25.6 4.32e+003 1000 Soil 74.3 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.8e+003 hr
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