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N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-2-nitrobenzenesulfonamide
COc1ccc(c(c1)OC)N(CC(=O)N2CCCCCC2)S(=O)(=O)c3ccccc3[N+](=O)[O-]
InChI=1S/C22H27N3O7S/c1-31-17-11-12-18(20(15-17)32-2)24(16-22(26)23-13-7-3-4-8-14-23)33(29,30)21-10-6-5-9-19(21)25(27)28/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3
LVFOUKAULSQASE-UHFFFAOYSA-N
CSID:951341, http://www.chemspider.com/Chemical-Structure.951341.html (accessed 05:08, May 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.20 (Adapted Stein & Brown method) Melting Pt (deg C): 270.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-014 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 0.2847 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.526E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -13.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6891 Biowin2 (Non-Linear Model) : 0.7124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8038 (months ) Biowin4 (Primary Survey Model) : 3.4101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1529 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1111 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): 2.28E-009 Pa (1.71E-011 mm Hg) Log Koa (Koawin est ): 16.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+003 Octanol/air (Koa) model: 2.23E+004 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 = 162.3608 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 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 : 1.738E+004 Log Koc: 4.240 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 = 2.144 (BCF = 139.3) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.693E+011 hours (4.039E+010 days) Half-Life from Model Lake : 1.057E+013 hours (4.406E+011 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.000608 1.58 1000 Water 8.96 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.25 1.3e+004 0 Persistence Time: 2.84e+003 hr
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