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- Double-bond stereo
2-Chloro-3-[(2E)-2-(2,4-dimethoxybenzylidene)hydrazino]pyrazine
COC1=CC(=C(C=C1)/C=N/NC2=NC=CN=C2Cl)OC
InChI=1S/C13H13ClN4O2/c1-19-10-4-3-9(11(7-10)20-2)8-17-18-13-12(14)15-5-6-16-13/h3-8H,1-2H3,(H,16,18)/b17-8+
PZQNZFSGOVVLKX-CAOOACKPSA-N
CSID:7865134, http://www.chemspider.com/Chemical-Structure.7865134.html (accessed 01:02, Jul 6, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.62 (Adapted Stein & Brown method) Melting Pt (deg C): 159.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-007 (Modified Grain method) Subcooled liquid VP: 9.5E-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): 290.3 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 537.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.334E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -8.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6896 Biowin2 (Non-Linear Model) : 0.7913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2294 (months ) Biowin4 (Primary Survey Model) : 3.4143 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2701 Biowin6 (MITI Non-Linear Model): 0.0693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1866 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): 0.00127 Pa (9.5E-006 mm Hg) Log Koa (Koawin est ): 10.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 0.0147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0788 Mackay model : 0.159 Octanol/air (Koa) model: 0.54 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5992 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 595 Log Koc: 2.775 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 = 0.805 (BCF = 6.375) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 3.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.752E+007 hours (1.147E+006 days) Half-Life from Model Lake : 3.002E+008 hours (1.251E+007 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.000296 1.26 1000 Water 24.3 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 0.0905 1.3e+004 0 Persistence Time: 1.84e+003 hr
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