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N-{4-[(2,2-Dimethyl-1,3-benzodioxol-5-yl)sulfamoyl]phenyl}acetamide
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)OC(O3)(C)C
InChI=1S/C17H18N2O5S/c1-11(20)18-12-4-7-14(8-5-12)25(21,22)19-13-6-9-15-16(10-13)24-17(2,3)23-15/h4-10,19H,1-3H3,(H,18,20)
BDKGJWRUHPSCRF-UHFFFAOYSA-N
CSID:518367, http://www.chemspider.com/Chemical-Structure.518367.html (accessed 13:10, May 30, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.70 (Adapted Stein & Brown method) Melting Pt (deg C): 235.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-012 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 81.83 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 897.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.598E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -11.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0935 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1146 (months ) Biowin4 (Primary Survey Model) : 3.3574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1162 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4215 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): 1.97E-007 Pa (1.48E-009 mm Hg) Log Koa (Koawin est ): 13.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.2 Octanol/air (Koa) model: 20.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.3864 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.64 Log Koc: 1.457 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 = 0.927 (BCF = 8.444) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 3.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.964E+010 hours (1.235E+009 days) Half-Life from Model Lake : 3.234E+011 hours (1.347E+010 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.000239 0.955 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.99e+003 hr
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