2-Methoxy-N-[(1-propyl-2-pyrrolidinyl)methyl]-5-sulfamoylbenzamide
CCCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
InChI=1S/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22)
SZEAUPPGLDXGJG-UHFFFAOYSA-N
CSID:62112, http://www.chemspider.com/Chemical-Structure.62112.html (accessed 10:23, Apr 20, 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) = 1.14 Log Kow (Exper. database match) = 2.16 Exper. Ref: El Tayar,N et al. (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.45 (Adapted Stein & Brown method) Melting Pt (deg C): 231.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-011 (Modified Grain method) Subcooled liquid VP: 2.41E-009 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): 82.12 log Kow used: 2.16 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4640.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.144E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (exp database) Log Kaw used: -15.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7151 Biowin2 (Non-Linear Model) : 0.6633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0465 (months ) Biowin4 (Primary Survey Model) : 3.3295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1370 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3167 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): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (Koawin est ): 17.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: 4.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3467 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.075 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2662 Log Koc: 3.425 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 = 0.963 (BCF = 9.188) log Kow used: 2.16 (expkow database) Volatilization from Water: Henry LC: 2.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.438E+013 hours (2.266E+012 days) Half-Life from Model Lake : 5.932E+014 hours (2.472E+013 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 7.64e-008 2.15 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 2.05e+003 hr
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