- Double-bond stereo
6-{(E)-[4-(1-Piperidinyl)phenyl]diazenyl}-1,3-benzothiazole
c1cc(ccc1/N=N/c2ccc3c(c2)scn3)N4CCCCC4
InChI=1S/C18H18N4S/c1-2-10-22(11-3-1)16-7-4-14(5-8-16)20-21-15-6-9-17-18(12-15)23-13-19-17/h4-9,12-13H,1-3,10-11H2/b21-20+
JJHFCAQYAWOWNC-QZQOTICOSA-N
CSID:114000, http://www.chemspider.com/Chemical-Structure.114000.html (accessed 10:37, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.82 (Adapted Stein & Brown method) Melting Pt (deg C): 195.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-009 (Modified Grain method) Subcooled liquid VP: 2.36E-007 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): 0.03549 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.566E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -9.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1470 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9315 (months ) Biowin4 (Primary Survey Model) : 3.0418 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2134 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6023 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): 3.15E-005 Pa (2.36E-007 mm Hg) Log Koa (Koawin est ): 14.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0953 Octanol/air (Koa) model: 243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.775 Mackay model : 0.884 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.4576 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.485 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.192E+004 Log Koc: 4.622 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 = 1.000 (BCF = 10) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.295E+007 hours (2.623E+006 days) Half-Life from Model Lake : 6.868E+008 hours (2.861E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.00027 2.97 1000 Water 2.86 1.44e+003 1000 Soil 53.3 2.88e+003 1000 Sediment 43.9 1.3e+004 0 Persistence Time: 4.91e+003 hr
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