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- Double-bond stereo
2-{[({(2Z)-2-[1-(2-Pyridinyl)ethylidene]hydrazino}carbonothioyl)amino]methoxy}ethyl acetate
O=C(OCCOCNC(=S)N\N=C(/c1ncccc1)C)C
InChI=1S/C13H18N4O3S/c1-10(12-5-3-4-6-14-12)16-17-13(21)15-9-19-7-8-20-11(2)18/h3-6H,7-9H2,1-2H3,(H2,15,17,21)/b16-10-
ZXIYTRGLUHKCCK-YBEGLDIGSA-N
CSID:7851320, http://www.chemspider.com/Chemical-Structure.7851320.html (accessed 06:36, Apr 26, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.28 (Adapted Stein & Brown method) Melting Pt (deg C): 163.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 2.81E-006 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): 132 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.279E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -11.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4822 Biowin2 (Non-Linear Model) : 0.5756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3764 (weeks-months) Biowin4 (Primary Survey Model) : 3.8059 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4091 Biowin6 (MITI Non-Linear Model): 0.1345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3610 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): 0.000375 Pa (2.81E-006 mm Hg) Log Koa (Koawin est ): 13.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00801 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.8563 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.680 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.6 Log Koc: 2.192 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec Kb Half-Life at pH 8: 30.478 days Kb Half-Life at pH 7: 304.777 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.020 (BCF = 10.48) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 9.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.074E+010 hours (4.477E+008 days) Half-Life from Model Lake : 1.172E+011 hours (4.884E+009 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 1.16e-006 1.36 1000 Water 19.3 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.53e+003 hr
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