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3-Chloro-N'-(1-ethyl-4-piperidinylidene)-6-methyl-1-benzothiophene-2-carbohydrazide
CCN1CCC(=NNC(=O)c2c(c3ccc(cc3s2)C)Cl)CC1
InChI=1S/C17H20ClN3OS/c1-3-21-8-6-12(7-9-21)19-20-17(22)16-15(18)13-5-4-11(2)10-14(13)23-16/h4-5,10H,3,6-9H2,1-2H3,(H,20,22)
NOYUNNFBNODLFB-UHFFFAOYSA-N
CSID:3614809, http://www.chemspider.com/Chemical-Structure.3614809.html (accessed 14:00, Jun 3, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.34 (Adapted Stein & Brown method) Melting Pt (deg C): 221.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-011 (Modified Grain method) Subcooled liquid VP: 8.87E-009 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): 0.3422 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.417E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -11.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2480 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8897 (months ) Biowin4 (Primary Survey Model) : 2.8211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2126 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8327 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): 1.18E-006 Pa (8.87E-009 mm Hg) Log Koa (Koawin est ): 16.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 3.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.7602 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.752E+004 Log Koc: 4.942 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 = 3.140 (BCF = 1379) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.294E+009 hours (2.622E+008 days) Half-Life from Model Lake : 6.866E+010 hours (2.861E+009 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 9.98e-005 2.14 1000 Water 6.2 1.44e+003 1000 Soil 75.3 2.88e+003 1000 Sediment 18.5 1.3e+004 0 Persistence Time: 3.49e+003 hr
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