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3,4-Difluoro-N-[3-(1-pyrrolidinyl)-2-quinoxalinyl]benzenesulfonamide
Fc1ccc(cc1F)S(=O)(=O)Nc2nc4c(nc2N3CCCC3)cccc4
InChI=1S/C18H16F2N4O2S/c19-13-8-7-12(11-14(13)20)27(25,26)23-17-18(24-9-3-4-10-24)22-16-6-2-1-5-15(16)21-17/h1-2,5-8,11H,3-4,9-10H2,(H,21,23)
BZUVTTCFQOCQHR-UHFFFAOYSA-N
CSID:6307257, http://www.chemspider.com/Chemical-Structure.6307257.html (accessed 23:11, Jun 15, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.41 (Adapted Stein & Brown method) Melting Pt (deg C): 221.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-011 (Modified Grain method) Subcooled liquid VP: 9.36E-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): 1.197 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.210E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2636 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2677 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3630 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3868 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): 1.25E-006 Pa (9.36E-009 mm Hg) Log Koa (Koawin est ): 15.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4 Octanol/air (Koa) model: 333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.5314 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.449E+005 Log Koc: 5.389 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 = 2.426 (BCF = 266.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.589E+009 hours (2.329E+008 days) Half-Life from Model Lake : 6.097E+010 hours (2.54E+009 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 4.79e-005 1.73 1000 Water 4 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.15e+003 hr
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