3-Bromo-N-[(1-ethyl-2-hydroxy-5-oxo-2-pyrrolidinyl)methyl]-2,6-dimethoxybenzamide
CCN1C(=O)CCC1(CNC(=O)c2c(ccc(c2OC)Br)OC)O
InChI=1S/C16H21BrN2O5/c1-4-19-12(20)7-8-16(19,22)9-18-15(21)13-11(23-2)6-5-10(17)14(13)24-3/h5-6,22H,4,7-9H2,1-3H3,(H,18,21)
KNTUAXAXCJZADJ-UHFFFAOYSA-N
CSID:169463, http://www.chemspider.com/Chemical-Structure.169463.html (accessed 00:37, Apr 18, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.37 (Adapted Stein & Brown method) Melting Pt (deg C): 239.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-014 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 181.4 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.453E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -15.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9464 Biowin2 (Non-Linear Model) : 0.9779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7397 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5525 Biowin6 (MITI Non-Linear Model): 0.2480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8955 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): 4.24E-010 Pa (3.18E-012 mm Hg) Log Koa (Koawin est ): 17.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E+003 Octanol/air (Koa) model: 2.73E+004 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 = 112.2219 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.144 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 : 30.31 Log Koc: 1.482 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 = 0.400 (BCF = 2.509) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 5.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.981E+014 hours (8.255E+012 days) Half-Life from Model Lake : 2.161E+015 hours (9.005E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.81e-005 2.29 1000 Water 39.1 4.32e+003 1000 Soil 60.8 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 1.99e+003 hr
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