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N-(2-Acetamidoethyl)-2-chloro-5-(dimethylsulfamoyl)benzamide
O=C(c1cc(ccc1Cl)S(=O)(=O)N(C)C)NCCNC(=O)C
InChI=1S/C13H18ClN3O4S/c1-9(18)15-6-7-16-13(19)11-8-10(4-5-12(11)14)22(20,21)17(2)3/h4-5,8H,6-7H2,1-3H3,(H,15,18)(H,16,19)
BXKPDPJGIFYMPY-UHFFFAOYSA-N
CSID:7605462, http://www.chemspider.com/Chemical-Structure.7605462.html (accessed 01:03, Apr 24, 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) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.37 (Adapted Stein & Brown method) Melting Pt (deg C): 246.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-012 (Modified Grain method) Subcooled liquid VP: 3.86E-010 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): 407.6 log Kow used: -0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.718E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -13.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8198 Biowin2 (Non-Linear Model) : 0.8080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1155 (months ) Biowin4 (Primary Survey Model) : 3.5914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0615 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1750 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): 5.15E-008 Pa (3.86E-010 mm Hg) Log Koa (Koawin est ): 13.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.3 Octanol/air (Koa) model: 4.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3193 E-12 cm3/molecule-sec Half-Life = 0.459 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.504 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 : 413.4 Log Koc: 2.616 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: -0.13 (estimated) Volatilization from Water: Henry LC: 9.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.143E+012 hours (4.764E+010 days) Half-Life from Model Lake : 1.247E+013 hours (5.197E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.2e-005 11 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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