2-Isonicotinoyl-N-(2-methylphenyl)hydrazinecarbothioamide
Cc1ccccc1NC(=S)NNC(=O)c2ccncc2
InChI=1S/C14H14N4OS/c1-10-4-2-3-5-12(10)16-14(20)18-17-13(19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19)(H2,16,18,20)
DUCBLVDTLSAVMM-UHFFFAOYSA-N
CSID:1257189, http://www.chemspider.com/Chemical-Structure.1257189.html (accessed 16:48, Sep 21, 2023)
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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.79 (Adapted Stein & Brown method) Melting Pt (deg C): 207.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-010 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 436.3 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3287.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.940E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -13.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7215 Biowin2 (Non-Linear Model) : 0.6394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2231 (months ) Biowin4 (Primary Survey Model) : 3.5528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3124 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2259 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): 6.63E-006 Pa (4.97E-008 mm Hg) Log Koa (Koawin est ): 15.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.453 Octanol/air (Koa) model: 1.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2659 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 484.3 Log Koc: 2.685 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 = 0.678 (BCF = 4.766) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 3.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.94E+012 hours (1.225E+011 days) Half-Life from Model Lake : 3.207E+013 hours (1.336E+012 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 6.87e-008 2.12 1000 Water 27.9 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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