Try beta.chemspider
6-Nitro-2-(1-piperazinyl)-1,3-benzothiazole
c1cc2c(cc1[N+](=O)[O-])sc(n2)N3CCNCC3
InChI=1S/C11H12N4O2S/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2
RBZWYLUVTPLLOU-UHFFFAOYSA-N
CSID:669846, http://www.chemspider.com/Chemical-Structure.669846.html (accessed 22:37, Aug 8, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.06 (Adapted Stein & Brown method) Melting Pt (deg C): 176.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-008 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 908 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44860 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.321E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -12.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2652 Biowin2 (Non-Linear Model) : 0.0125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2151 (months ) Biowin4 (Primary Survey Model) : 3.1133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2097 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0419 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): 0.000303 Pa (2.27E-006 mm Hg) Log Koa (Koawin est ): 15.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00991 Octanol/air (Koa) model: 378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.442 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.8535 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.127 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.382E+004 Log Koc: 4.141 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 = 1.062 (BCF = 11.53) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 3.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.07E+011 hours (1.279E+010 days) Half-Life from Model Lake : 3.35E+012 hours (1.396E+011 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 2.85e-008 2.25 1000 Water 17.6 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.18e+003 hr
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