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4-Fluoro-N-(1H-indazol-4-yl)benzamide
c1cc2c(cn[nH]2)c(c1)NC(=O)c3ccc(cc3)F
InChI=1S/C14H10FN3O/c15-10-6-4-9(5-7-10)14(19)17-12-2-1-3-13-11(12)8-16-18-13/h1-8H,(H,16,18)(H,17,19)
VARLAVNRBMFTAD-UHFFFAOYSA-N
CSID:1224010, http://www.chemspider.com/Chemical-Structure.1224010.html (accessed 18:56, Jul 6, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.64 (Adapted Stein & Brown method) Melting Pt (deg C): 205.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-010 (Modified Grain method) Subcooled liquid VP: 6.7E-008 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): 327.8 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.442E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -11.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0262 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1739 (months ) Biowin4 (Primary Survey Model) : 3.6984 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1625 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 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): 8.93E-006 Pa (6.7E-008 mm Hg) Log Koa (Koawin est ): 13.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.336 Octanol/air (Koa) model: 8.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.2265 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2344 Log Koc: 3.370 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 = 0.949 (BCF = 8.897) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 9.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.805E+009 hours (4.085E+008 days) Half-Life from Model Lake : 1.07E+011 hours (4.457E+009 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 1.21e-005 1.27 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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