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- Double-bond stereo
2-Amino-N'-[(Z)-{3-methoxy-4-[(2,3,6-trichlorobenzyl)oxy]phenyl}methylene]-4-methyl-1,3-thiazole-5-carbohydrazide
Cc1c(sc(n1)N)C(=O)N/N=C\c2ccc(c(c2)OC)OCc3c(ccc(c3Cl)Cl)Cl
InChI=1S/C20H17Cl3N4O3S/c1-10-18(31-20(24)26-10)19(28)27-25-8-11-3-6-15(16(7-11)29-2)30-9-12-13(21)4-5-14(22)17(12)23/h3-8H,9H2,1-2H3,(H2,24,26)(H,27,28)/b25-8-
JAVVRCZBGFEQLW-JAHAZDFLSA-N
CSID:20531100, http://www.chemspider.com/Chemical-Structure.20531100.html (accessed 20:32, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.76 (Adapted Stein & Brown method) Melting Pt (deg C): 287.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-015 (Modified Grain method) Subcooled liquid VP: 1.97E-012 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): 0.01599 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.004E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -18.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0471 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1488 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6080 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5060 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1953 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): 2.63E-010 Pa (1.97E-012 mm Hg) Log Koa (Koawin est ): 23.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+004 Octanol/air (Koa) model: 1.11E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9768 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.140 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.686E+005 Log Koc: 5.227 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 = 3.495 (BCF = 3125) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 1.52E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.611E+016 hours (3.588E+015 days) Half-Life from Model Lake : 9.394E+017 hours (3.914E+016 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 1.79e-008 4.28 1000 Water 2.06 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 1.09e+004 hr
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