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2-(2-Methoxybenzoyl)-N-phenylhydrazinecarbothioamide
COc1ccccc1C(=O)NNC(=S)Nc2ccccc2
InChI=1S/C15H15N3O2S/c1-20-13-10-6-5-9-12(13)14(19)17-18-15(21)16-11-7-3-2-4-8-11/h2-10H,1H3,(H,17,19)(H2,16,18,21)
XQCTZGFPBCDRSW-UHFFFAOYSA-N
CSID:610928, http://www.chemspider.com/Chemical-Structure.610928.html (accessed 22:47, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.41 (Adapted Stein & Brown method) Melting Pt (deg C): 210.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-010 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 247.2 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.743E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0742 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4429 (weeks-months) Biowin4 (Primary Survey Model) : 3.7004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1612 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2740 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): 4.51E-006 Pa (3.38E-008 mm Hg) Log Koa (Koawin est ): 14.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.666 Octanol/air (Koa) model: 41.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5904 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 212.9 Log Koc: 2.328 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 = 0.822 (BCF = 6.638) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.365E+010 hours (3.069E+009 days) Half-Life from Model Lake : 8.035E+011 hours (3.348E+010 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 5e-006 1.95 1000 Water 23.4 900 1000 Soil 76.5 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 1.41e+003 hr
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