Try beta.chemspider
2,5-Dichloro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzenesulfonamide
c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)NS(=O)(=O)c2cc(ccc2Cl)Cl
InChI=1S/C13H7Cl2F3N2O4S/c14-7-1-3-10(15)12(5-7)25(23,24)19-11-4-2-8(20(21)22)6-9(11)13(16,17)18/h1-6,19H
WBMOMFSNSVJPNU-UHFFFAOYSA-N
CSID:289131, http://www.chemspider.com/Chemical-Structure.289131.html (accessed 14:21, Jun 16, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.03 (Adapted Stein & Brown method) Melting Pt (deg C): 199.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method) Subcooled liquid VP: 1.47E-007 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): 0.09692 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0098703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -6.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6404 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1859 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5353 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5968 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7551 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): 1.96E-005 Pa (1.47E-007 mm Hg) Log Koa (Koawin est ): 11.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.153 Octanol/air (Koa) model: 0.0685 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.847 Mackay model : 0.924 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1572 E-12 cm3/molecule-sec Half-Life = 9.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 110.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.421E+004 Log Koc: 4.384 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 = 2.920 (BCF = 832.5) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 4.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.717E+005 hours (1.132E+004 days) Half-Life from Model Lake : 2.965E+006 hours (1.235E+005 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0388 222 1000 Water 3.5 4.32e+003 1000 Soil 87.9 8.64e+003 1000 Sediment 8.57 3.89e+004 0 Persistence Time: 8.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight