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2-(4-Methoxybenzoyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide
COc1ccc(cc1)C(=O)NNC(=S)Nc2cccc(c2)C(F)(F)F
InChI=1S/C16H14F3N3O2S/c1-24-13-7-5-10(6-8-13)14(23)21-22-15(25)20-12-4-2-3-11(9-12)16(17,18)19/h2-9H,1H3,(H,21,23)(H2,20,22,25)
SWQOYFBQCSOIKB-UHFFFAOYSA-N
CSID:2075415, http://www.chemspider.com/Chemical-Structure.2075415.html (accessed 02:37, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.82 (Adapted Stein & Brown method) Melting Pt (deg C): 212.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-010 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 5.092 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.682E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -11.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3933 Biowin2 (Non-Linear Model) : 0.0490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7576 (months ) Biowin4 (Primary Survey Model) : 3.3230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3195 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3968 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): 3.69E-006 Pa (2.77E-008 mm Hg) Log Koa (Koawin est ): 14.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.812 Octanol/air (Koa) model: 148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.8878 E-12 cm3/molecule-sec Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1488 Log Koc: 3.173 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 = 1.976 (BCF = 94.55) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.377E+009 hours (3.907E+008 days) Half-Life from Model Lake : 1.023E+011 hours (4.262E+009 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 2.65e-005 9.55 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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