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4-Amino-N-{5-[2-(diethylamino)ethyl]-1,3-thiazol-2-yl}benzenesulfonamide
CCN(CC)CCc1cnc(s1)NS(=O)(=O)c2ccc(cc2)N
InChI=1S/C15H22N4O2S2/c1-3-19(4-2)10-9-13-11-17-15(22-13)18-23(20,21)14-7-5-12(16)6-8-14/h5-8,11H,3-4,9-10,16H2,1-2H3,(H,17,18)
IFCJACHSHHEHIX-UHFFFAOYSA-N
CSID:2316599, http://www.chemspider.com/Chemical-Structure.2316599.html (accessed 08:14, Apr 23, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.17 (Adapted Stein & Brown method) Melting Pt (deg C): 216.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-010 (Modified Grain method) Subcooled liquid VP: 1.61E-008 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): 2623 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.578E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -14.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1944 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9512 (months ) Biowin4 (Primary Survey Model) : 2.8714 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4505 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1967 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): 2.15E-006 Pa (1.61E-008 mm Hg) Log Koa (Koawin est ): 16.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4 Octanol/air (Koa) model: 3.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.2536 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.462E+004 Log Koc: 4.391 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 = 0.521 (BCF = 3.319) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 7.5E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+013 hours (6.124E+011 days) Half-Life from Model Lake : 1.603E+014 hours (6.681E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 5.25e-008 2.07 1000 Water 32.6 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.55e+003 hr
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