Try beta.chemspider
N-(4-Acetamidophenyl)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)prolinamide
CC(=O)Nc1ccc(cc1)NC(=O)C2CCCN2S(=O)(=O)c3cccc4c3nsn4
InChI=1S/C19H19N5O4S2/c1-12(25)20-13-7-9-14(10-8-13)21-19(26)16-5-3-11-24(16)30(27,28)17-6-2-4-15-18(17)23-29-22-15/h2,4,6-10,16H,3,5,11H2,1H3,(H,20,25)(H,21,26)
GSJKPJRAXCCCKX-UHFFFAOYSA-N
CSID:5054661, http://www.chemspider.com/Chemical-Structure.5054661.html (accessed 18:54, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.71 (Adapted Stein & Brown method) Melting Pt (deg C): 320.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-017 (Modified Grain method) Subcooled liquid VP: 2.35E-014 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): 515 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -15.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9557 Biowin2 (Non-Linear Model) : 0.8875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1062 (months ) Biowin4 (Primary Survey Model) : 3.6158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2304 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3678 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): 3.13E-012 Pa (2.35E-014 mm Hg) Log Koa (Koawin est ): 15.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+005 Octanol/air (Koa) model: 1.3E+003 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 = 29.3555 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.372 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 : 5560 Log Koc: 3.745 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 (estimated) Volatilization from Water: Henry LC: 1.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.185E+013 hours (2.994E+012 days) Half-Life from Model Lake : 7.838E+014 hours (3.266E+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 0.018 8.75 1000 Water 47.2 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.19e+003 hr
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