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2-(4-Nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
c1cc(ccc1c2cn3c4c(sc3n2)CCCC4)[N+](=O)[O-]
InChI=1S/C15H13N3O2S/c19-18(20)11-7-5-10(6-8-11)12-9-17-13-3-1-2-4-14(13)21-15(17)16-12/h5-9H,1-4H2
XMFNSEDROOHGBY-UHFFFAOYSA-N
CSID:3779654, http://www.chemspider.com/Chemical-Structure.3779654.html (accessed 08:00, Apr 28, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.66 (Adapted Stein & Brown method) Melting Pt (deg C): 212.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-010 (Modified Grain method) Subcooled liquid VP: 2.8E-008 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): 0.2111 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.299E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -9.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4093 Biowin2 (Non-Linear Model) : 0.0694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2184 (months ) Biowin4 (Primary Survey Model) : 3.1704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3969 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3387 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): 3.73E-006 Pa (2.8E-008 mm Hg) Log Koa (Koawin est ): 14.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.804 Octanol/air (Koa) model: 230 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5692 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.224 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.891E+004 Log Koc: 4.461 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 = 3.248 (BCF = 1769) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 3.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+008 hours (1.199E+007 days) Half-Life from Model Lake : 3.139E+009 hours (1.308E+008 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.000591 10.4 1000 Water 5.64 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 22.8 1.3e+004 0 Persistence Time: 3.66e+003 hr
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