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N'-[3-(Trifluoromethyl)benzoyl]-9H-xanthene-9-carbohydrazide
c1ccc2c(c1)C(c3ccccc3O2)C(=O)NNC(=O)c4cccc(c4)C(F)(F)F
InChI=1S/C22H15F3N2O3/c23-22(24,25)14-7-5-6-13(12-14)20(28)26-27-21(29)19-15-8-1-3-10-17(15)30-18-11-4-2-9-16(18)19/h1-12,19H,(H,26,28)(H,27,29)
AQZFMQAOLLACFH-UHFFFAOYSA-N
CSID:2009410, http://www.chemspider.com/Chemical-Structure.2009410.html (accessed 14:35, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.14 (Adapted Stein & Brown method) Melting Pt (deg C): 259.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-013 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 0.01265 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.978E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -10.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2174 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6420 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9870 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5514 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2124 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): 9.19E-009 Pa (6.89E-011 mm Hg) Log Koa (Koawin est ): 15.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 327 Octanol/air (Koa) model: 1.83E+003 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 = 13.6544 E-12 cm3/molecule-sec Half-Life = 0.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.400 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 : 1.731E+006 Log Koc: 6.238 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 = 3.084 (BCF = 1214) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.453E+009 hours (1.855E+008 days) Half-Life from Model Lake : 4.858E+010 hours (2.024E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00792 18.8 1000 Water 3.15 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 12.5 3.89e+004 0 Persistence Time: 8.88e+003 hr
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