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3,4-Difluoro-N-[3-nitro-5-(phenylsulfanyl)phenyl]benzamide
c1ccc(cc1)Sc2cc(cc(c2)[N+](=O)[O-])NC(=O)c3ccc(c(c3)F)F
InChI=1S/C19H12F2N2O3S/c20-17-7-6-12(8-18(17)21)19(24)22-13-9-14(23(25)26)11-16(10-13)27-15-4-2-1-3-5-15/h1-11H,(H,22,24)
HYSFVYGIMJZGRJ-UHFFFAOYSA-N
CSID:1153269, http://www.chemspider.com/Chemical-Structure.1153269.html (accessed 18:24, Jul 7, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.23 (Adapted Stein & Brown method) Melting Pt (deg C): 234.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-011 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 0.01296 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.962E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -11.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0232 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3297 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3731 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7774 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): 2.43E-007 Pa (1.82E-009 mm Hg) Log Koa (Koawin est ): 17.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 1.34E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3168 E-12 cm3/molecule-sec Half-Life = 0.526 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.318 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.652E+004 Log Koc: 4.884 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 = 3.869 (BCF = 7399) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 3.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.013E+010 hours (1.255E+009 days) Half-Life from Model Lake : 3.287E+011 hours (1.369E+010 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 3.11e-005 12.6 1000 Water 1.28 4.32e+003 1000 Soil 61.8 8.64e+003 1000 Sediment 36.9 3.89e+004 0 Persistence Time: 1.28e+004 hr
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