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5-Chloro-3-[(3,5-dimethylphenyl)sulfonyl]-4-fluoro-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-indole-2-carboxamide
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C(=C(C=C3)Cl)F)C(=O)NCCN4C=CC=C4)C
InChI=1S/C23H21ClFN3O3S/c1-14-11-15(2)13-16(12-14)32(30,31)22-19-18(6-5-17(24)20(19)25)27-21(22)23(29)26-7-10-28-8-3-4-9-28/h3-6,8-9,11-13,27H,7,10H2,1-2H3,(H,26,29)
DZAUZGQGZFBFOY-UHFFFAOYSA-N
CSID:8337967, http://www.chemspider.com/Chemical-Structure.8337967.html (accessed 19:38, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.76 (Adapted Stein & Brown method) Melting Pt (deg C): 297.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-016 (Modified Grain method) Subcooled liquid VP: 5.46E-013 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): 0.01925 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -17.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1510 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3343 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2920 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6845 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): 7.28E-011 Pa (5.46E-013 mm Hg) Log Koa (Koawin est ): 22.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.12E+004 Octanol/air (Koa) model: 1.57E+010 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 = 130.4863 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.376E+006 Log Koc: 6.376 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 = 3.571 (BCF = 3724) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 1.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.372E+015 hours (3.905E+014 days) Half-Life from Model Lake : 1.022E+017 hours (4.26E+015 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 5.94e-007 1.97 1000 Water 1.88 4.32e+003 1000 Soil 69.7 8.64e+003 1000 Sediment 28.4 3.89e+004 0 Persistence Time: 1.13e+004 hr
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