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- 1 of 1 defined stereocentres
(2S)-1-Ethyl-2-{[(2-methoxy-5-sulfamoylbenzoyl)amino]methyl}pyrrolidinium
O=C(NC[C@H]1[NH+](CC)CCC1)c2cc(ccc2OC)S(=O)(=O)N
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/p+1/t11-/m0/s1
BGRJTUBHPOOWDU-NSHDSACASA-O
CSID:5294313, http://www.chemspider.com/Chemical-Structure.5294313.html (accessed 01:47, Apr 27, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.65 Log Kow (Exper. database match) = 0.57 Exper. Ref: Hoegberg,T et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.85 (Adapted Stein & Brown method) Melting Pt (deg C): 226.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method) MP (exp database): 178 dec deg C Subcooled liquid VP: 4.78E-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): 2275 log Kow used: 0.57 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.429E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (exp database) Log Kaw used: -15.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7218 Biowin2 (Non-Linear Model) : 0.7062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.3497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1294 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3427 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): 6.37E-007 Pa (4.78E-009 mm Hg) Log Koa (Koawin est ): 15.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71 Octanol/air (Koa) model: 1.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2000 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.105 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1443 Log Koc: 3.159 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 = 0.500 (BCF = 3.162) log Kow used: 0.57 (expkow database) Volatilization from Water: Henry LC: 1.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.071E+013 hours (2.946E+012 days) Half-Life from Model Lake : 7.714E+014 hours (3.214E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.29e-008 2.21 1000 Water 46.9 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 0.0946 1.3e+004 0 Persistence Time: 1.22e+003 hr
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