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5-(1-Azepanylsulfonyl)-2-chloroaniline
c1cc(c(cc1S(=O)(=O)N2CCCCCC2)N)Cl
InChI=1S/C12H17ClN2O2S/c13-11-6-5-10(9-12(11)14)18(16,17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
ABXYHGJQIGTYJL-UHFFFAOYSA-N
CSID:2918705, http://www.chemspider.com/Chemical-Structure.2918705.html (accessed 05:47, Jul 8, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.74 (Adapted Stein & Brown method) Melting Pt (deg C): 175.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-006 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): 81.43 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 445.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.935E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -7.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1939 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2194 (months ) Biowin4 (Primary Survey Model) : 3.1574 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1555 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8504 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 10.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 0.00351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.219 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7398 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1681 Log Koc: 3.226 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 = 1.323 (BCF = 21.02) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 7.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+006 hours (5.679E+004 days) Half-Life from Model Lake : 1.487E+007 hours (6.195E+005 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.00572 7.61 1000 Water 13.4 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.148 1.3e+004 0 Persistence Time: 2.42e+003 hr
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