Try beta.chemspider
2,5-Dichloro-N-(2,4-dinitro-1-naphthyl)benzenesulfonamide
c1ccc2c(c1)c(cc(c2NS(=O)(=O)c3cc(ccc3Cl)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C16H9Cl2N3O6S/c17-9-5-6-12(18)15(7-9)28(26,27)19-16-11-4-2-1-3-10(11)13(20(22)23)8-14(16)21(24)25/h1-8,19H
YLDYKMOQMUHZAC-UHFFFAOYSA-N
CSID:149113, http://www.chemspider.com/Chemical-Structure.149113.html (accessed 08:15, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.20 (Adapted Stein & Brown method) Melting Pt (deg C): 256.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.06175 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.921E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -9.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4379 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4695 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6623 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9006 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1600 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 14.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 75.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4978 E-12 cm3/molecule-sec Half-Life = 7.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 85.693 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 : 2.709E+005 Log Koc: 5.433 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 = 2.944 (BCF = 879.1) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 4.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+008 hours (1.207E+007 days) Half-Life from Model Lake : 3.16E+009 hours (1.317E+008 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0488 171 1000 Water 3.51 4.32e+003 1000 Soil 87.2 8.64e+003 1000 Sediment 9.22 3.89e+004 0 Persistence Time: 8.26e+003 hr
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