- Double-bond stereo
N'-[(1Z)-1-(2-Pyridinyl)ethylidene]-1-pyrrolidinecarbothiohydrazide
C/C(=N/NC(=S)N1CCCC1)/c2ccccn2
InChI=1S/C12H16N4S/c1-10(11-6-2-3-7-13-11)14-15-12(17)16-8-4-5-9-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)/b14-10-
KJWUMRFUJFIVGM-UVTDQMKNSA-N
CSID:4771562, http://www.chemspider.com/Chemical-Structure.4771562.html (accessed 08:23, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.78 (Adapted Stein & Brown method) Melting Pt (deg C): 131.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-006 (Modified Grain method) Subcooled liquid VP: 4.71E-005 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): 24.8 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 710.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.284E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -8.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6849 Biowin2 (Non-Linear Model) : 0.6307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3820 (weeks-months) Biowin4 (Primary Survey Model) : 3.6761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1786 Biowin6 (MITI Non-Linear Model): 0.0589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0321 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): 0.00628 Pa (4.71E-005 mm Hg) Log Koa (Koawin est ): 11.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000478 Octanol/air (Koa) model: 0.0855 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.017 Mackay model : 0.0368 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.4667 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4706 Log Koc: 3.673 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 = 1.995 (BCF = 98.77) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 2.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.156E+006 hours (1.732E+005 days) Half-Life from Model Lake : 4.534E+007 hours (1.889E+006 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.00164 1.76 1000 Water 11.7 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.851 8.1e+003 0 Persistence Time: 1.81e+003 hr
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