Try beta.chemspider
2-[6-(Dipropylsulfamoyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]-N-isopropylacetamide
CCCN(CCC)S(=O)(=O)c1ccc2c(c1)N(C(=O)CS2)CC(=O)NC(C)C
InChI=1S/C19H29N3O4S2/c1-5-9-21(10-6-2)28(25,26)15-7-8-17-16(11-15)22(19(24)13-27-17)12-18(23)20-14(3)4/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,20,23)
HUGPDJQUGWKFGN-UHFFFAOYSA-N
CSID:2653875, http://www.chemspider.com/Chemical-Structure.2653875.html (accessed 06:09, Jun 13, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.58 (Adapted Stein & Brown method) Melting Pt (deg C): 271.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-011 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): 81.56 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.125E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -12.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9643 Biowin2 (Non-Linear Model) : 0.9105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1459 (months ) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0703 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9944 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 13.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.7848 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 1.912E+004 Log Koc: 4.282 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 = 0.565 (BCF = 3.671) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 2.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.066E+010 hours (2.111E+009 days) Half-Life from Model Lake : 5.526E+011 hours (2.303E+010 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0151 0.999 1000 Water 33.5 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.31e+003 hr
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