4-Methoxy-N-{[2-(3-phenylpropanoyl)hydrazino]carbonothioyl}benzamide
COc1ccc(cc1)C(=O)NC(=S)NNC(=O)CCc2ccccc2
InChI=1S/C18H19N3O3S/c1-24-15-10-8-14(9-11-15)17(23)19-18(25)21-20-16(22)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3,(H,20,22)(H2,19,21,23,25)
OVYLJYDIBGEEID-UHFFFAOYSA-N
CSID:1404491, http://www.chemspider.com/Chemical-Structure.1404491.html (accessed 14:49, Mar 29, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.77 (Adapted Stein & Brown method) Melting Pt (deg C): 262.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method) Subcooled liquid VP: 5.21E-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): 13.44 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides 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]: 4.654E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1022 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2441 (months ) Biowin4 (Primary Survey Model) : 3.5510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3342 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3698 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): 6.95E-009 Pa (5.21E-011 mm Hg) Log Koa (Koawin est ): 15.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 432 Octanol/air (Koa) model: 512 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 = 103.7818 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.237 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 : 1958 Log Koc: 3.292 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 = 1.661 (BCF = 45.82) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.021E+010 hours (3.342E+009 days) Half-Life from Model Lake : 8.75E+011 hours (3.646E+010 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.00206 2.47 1000 Water 10.5 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.312 1.3e+004 0 Persistence Time: 2.65e+003 hr
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