Try beta.chemspider
N-[1-(Bicyclo[2.2.1]hept-2-yl)ethyl]-2-{[(4-bromophenyl)sulfonyl]amino}benzamide
CC(C1CC2CCC1C2)NC(=O)c3ccccc3NS(=O)(=O)c4ccc(cc4)Br
InChI=1S/C22H25BrN2O3S/c1-14(20-13-15-6-7-16(20)12-15)24-22(26)19-4-2-3-5-21(19)25-29(27,28)18-10-8-17(23)9-11-18/h2-5,8-11,14-16,20,25H,6-7,12-13H2,1H3,(H,24,26)
OWPYKNQPCOWTHO-UHFFFAOYSA-N
CSID:2746023, http://www.chemspider.com/Chemical-Structure.2746023.html (accessed 01:55, Apr 26, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.17 (Adapted Stein & Brown method) Melting Pt (deg C): 265.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-014 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 0.0111 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.692E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -11.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6201 Biowin2 (Non-Linear Model) : 0.0597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9539 (months ) Biowin4 (Primary Survey Model) : 3.2109 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2831 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1024 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): 4.72E-009 Pa (3.54E-011 mm Hg) Log Koa (Koawin est ): 16.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 636 Octanol/air (Koa) model: 2.42E+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 = 63.1594 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.032 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 : 9.474E+004 Log Koc: 4.977 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 = 3.767 (BCF = 5845) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.148E+009 hours (3.395E+008 days) Half-Life from Model Lake : 8.889E+010 hours (3.704E+009 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0138 4.06 1000 Water 3.17 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 46.3 1.3e+004 0 Persistence Time: 4.4e+003 hr
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