N-Bicyclo[2.2.1]hept-2-yl-N~2~-(4-bromophenyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC2CC3CCC2C3)c4ccc(cc4)Br
InChI=1S/C22H25BrN2O3S/c1-15-2-10-20(11-3-15)29(27,28)25(19-8-6-18(23)7-9-19)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)
HBCMAXVWDVGCAR-UHFFFAOYSA-N
CSID:2173780, http://www.chemspider.com/Chemical-Structure.2173780.html (accessed 08:40, Apr 18, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.75 (Adapted Stein & Brown method) Melting Pt (deg C): 263.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method) Subcooled liquid VP: 4.36E-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): 0.03297 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.039E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -9.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6747 Biowin2 (Non-Linear Model) : 0.1015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8791 (months ) Biowin4 (Primary Survey Model) : 3.1423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1419 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2027 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): 5.81E-009 Pa (4.36E-011 mm Hg) Log Koa (Koawin est ): 14.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 516 Octanol/air (Koa) model: 71.6 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 = 30.7484 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.174 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 : 3.465E+004 Log Koc: 4.540 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 = 3.340 (BCF = 2189) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.586E+007 hours (3.577E+006 days) Half-Life from Model Lake : 9.366E+008 hours (3.903E+007 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0913 8.35 1000 Water 6.42 1.44e+003 1000 Soil 60.1 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 2.86e+003 hr
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