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- Double-bond stereo
(2Z)-2-[(1-Benzyl-5-chloro-3-methyl-1H-pyrazol-4-yl)methylene]-N-(2-fluorophenyl)hydrazinecarbothioamide
Fc1ccccc1NC(=S)N\N=C/c2c(nn(c2Cl)Cc3ccccc3)C
InChI=1S/C19H17ClFN5S/c1-13-15(18(20)26(25-13)12-14-7-3-2-4-8-14)11-22-24-19(27)23-17-10-6-5-9-16(17)21/h2-11H,12H2,1H3,(H2,23,24,27)/b22-11-
SJRKGYNZGBSMAK-JJFYIABZSA-N
CSID:6240480, http://www.chemspider.com/Chemical-Structure.6240480.html (accessed 18:44, May 16, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.82 (Adapted Stein & Brown method) Melting Pt (deg C): 218.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.02435 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.411E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -9.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0433 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5905 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2833 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1208 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 15.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2537 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.196E+004 Log Koc: 4.716 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 = 3.887 (BCF = 7715) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 2.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.536E+007 hours (2.307E+006 days) Half-Life from Model Lake : 6.04E+008 hours (2.517E+007 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.00183 2.12 1000 Water 1.31 4.32e+003 1000 Soil 59.2 8.64e+003 1000 Sediment 39.5 3.89e+004 0 Persistence Time: 1.19e+004 hr
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