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2-{(Z)-[(Cyanoamino)(3-pyridinyl)methylene]amino}ethyl acetate
CC(=O)OCC/N=C(/c1cccnc1)\NC#N
InChI=1S/C11H12N4O2/c1-9(16)17-6-5-14-11(15-8-12)10-3-2-4-13-7-10/h2-4,7H,5-6H2,1H3,(H,14,15)
UOZPWULILFRTCF-UHFFFAOYSA-N
CSID:112331, http://www.chemspider.com/Chemical-Structure.112331.html (accessed 11:57, Apr 23, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.61 (Adapted Stein & Brown method) Melting Pt (deg C): 128.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-006 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 2626 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3521e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.806E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -10.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6566 Biowin2 (Non-Linear Model) : 0.8959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6120 (weeks-months) Biowin4 (Primary Survey Model) : 3.7229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4636 Biowin6 (MITI Non-Linear Model): 0.3029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2397 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): 0.006 Pa (4.5E-005 mm Hg) Log Koa (Koawin est ): 11.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0005 Octanol/air (Koa) model: 0.0637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0177 Mackay model : 0.0385 Octanol/air (Koa) model: 0.836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8442 E-12 cm3/molecule-sec Half-Life = 2.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703.9 Log Koc: 2.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.601E-001 L/mol-sec Kb Half-Life at pH 8: 50.094 days Kb Half-Life at pH 7: 1.371 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.248 (BCF = 1.772) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.577E+008 hours (2.324E+007 days) Half-Life from Model Lake : 6.083E+009 hours (2.535E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.02e-005 66.8 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.1e+003 hr
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