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- Double-bond stereo
2-[(2E)-2-{[1-(2,4-Dichlorobenzyl)-1H-pyrrol-2-yl]methylene}hydrazino]-1,3-benzothiazole
c1ccc2c(c1)nc(s2)N/N=C/c3cccn3Cc4ccc(cc4Cl)Cl
InChI=1S/C19H14Cl2N4S/c20-14-8-7-13(16(21)10-14)12-25-9-3-4-15(25)11-22-24-19-23-17-5-1-2-6-18(17)26-19/h1-11H,12H2,(H,23,24)/b22-11+
JSVSMXXKJSLKJD-SSDVNMTOSA-N
CSID:5262984, http://www.chemspider.com/Chemical-Structure.5262984.html (accessed 19:58, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.64 (Adapted Stein & Brown method) Melting Pt (deg C): 225.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-011 (Modified Grain method) Subcooled liquid VP: 5.78E-009 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): 0.03306 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.629E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -11.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1916 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8991 (months ) Biowin4 (Primary Survey Model) : 2.9381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4527 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8970 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): 7.71E-007 Pa (5.78E-009 mm Hg) Log Koa (Koawin est ): 17.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: 8.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.0173 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.631 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.339E+007 Log Koc: 7.369 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 = 3.771 (BCF = 5900) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 4.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.583E+010 hours (1.076E+009 days) Half-Life from Model Lake : 2.818E+011 hours (1.174E+010 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 2.89e-005 0.721 1000 Water 2.92 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 43.3 1.3e+004 0 Persistence Time: 4.88e+003 hr
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