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- Double-bond stereo
2-(1,3-Benzothiazol-2-yl)-4-[(E)-(nonylimino)methyl]-5-phenyl-1,2-dihydro-3H-pyrazol-3-one
CCCCCCCCC/N=C/c1c([nH]n(c1=O)c2nc3ccccc3s2)c4ccccc4
InChI=1S/C26H30N4OS/c1-2-3-4-5-6-7-13-18-27-19-21-24(20-14-9-8-10-15-20)29-30(25(21)31)26-28-22-16-11-12-17-23(22)32-26/h8-12,14-17,19,29H,2-7,13,18H2,1H3/b27-19+
QTYNXWDCVBVOKC-ZXVVBBHZSA-N
CSID:12516653, http://www.chemspider.com/Chemical-Structure.12516653.html (accessed 03:36, May 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.20 (Adapted Stein & Brown method) Melting Pt (deg C): 272.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-011 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): 0.002083 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.658E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -13.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7714 Biowin2 (Non-Linear Model) : 0.5768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5326 (weeks-months) Biowin4 (Primary Survey Model) : 3.4773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5705 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1598 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 20.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 7.6E+007 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 = 145.3921 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.191E+008 Log Koc: 8.076 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 = 3.098 (BCF = 1253) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 5.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.066E+012 hours (8.607E+010 days) Half-Life from Model Lake : 2.253E+013 hours (9.389E+011 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.000272 0.941 1000 Water 1.85 900 1000 Soil 41.2 1.8e+003 1000 Sediment 56.9 8.1e+003 0 Persistence Time: 3.94e+003 hr
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