Try beta.chemspider
3-Amino-4-(1-azepanyl)-N-(2-chlorophenyl)benzenesulfonamide
c1ccc(c(c1)NS(=O)(=O)c2ccc(c(c2)N)N3CCCCCC3)Cl
InChI=1S/C18H22ClN3O2S/c19-15-7-3-4-8-17(15)21-25(23,24)14-9-10-18(16(20)13-14)22-11-5-1-2-6-12-22/h3-4,7-10,13,21H,1-2,5-6,11-12,20H2
GODMAVWAPALKBA-UHFFFAOYSA-N
CSID:2650337, http://www.chemspider.com/Chemical-Structure.2650337.html (accessed 18:31, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.59 (Adapted Stein & Brown method) Melting Pt (deg C): 225.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-011 (Modified Grain method) Subcooled liquid VP: 5.15E-009 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): 0.7271 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.482E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0547 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7633 (months ) Biowin4 (Primary Survey Model) : 2.7379 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4785 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3070 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): 6.87E-007 Pa (5.15E-009 mm Hg) Log Koa (Koawin est ): 14.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37 Octanol/air (Koa) model: 111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.8085 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.413 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.157E+005 Log Koc: 5.063 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 = 2.680 (BCF = 478.3) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.58E+008 hours (3.575E+007 days) Half-Life from Model Lake : 9.36E+009 hours (3.9E+008 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.0015 2.83 1000 Water 7.99 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 6.1 1.3e+004 0 Persistence Time: 3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight