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4-(1,3-Benzothiazol-2-yl)-2-nitrophenol
c1ccc2c(c1)nc(s2)c3ccc(c(c3)[N+](=O)[O-])O
InChI=1S/C13H8N2O3S/c16-11-6-5-8(7-10(11)15(17)18)13-14-9-3-1-2-4-12(9)19-13/h1-7,16H
LXSUPDDEYFDPFW-UHFFFAOYSA-N
CSID:11678824, http://www.chemspider.com/Chemical-Structure.11678824.html (accessed 06:05, Jul 9, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.31 (Adapted Stein & Brown method) Melting Pt (deg C): 192.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-010 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 9.172 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.515E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -8.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4287 Biowin2 (Non-Linear Model) : 0.0789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4843 (weeks-months) Biowin4 (Primary Survey Model) : 3.3862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1637 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0347 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): 6.91E-006 Pa (5.18E-008 mm Hg) Log Koa (Koawin est ): 12.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.434 Octanol/air (Koa) model: 1.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0754 E-12 cm3/molecule-sec Half-Life = 0.886 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.175E+004 Log Koc: 4.856 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 = 2.263 (BCF = 183.3) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.59E+007 hours (1.079E+006 days) Half-Life from Model Lake : 2.826E+008 hours (1.177E+007 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.00613 21.3 1000 Water 11.2 900 1000 Soil 87 1.8e+003 1000 Sediment 1.86 8.1e+003 0 Persistence Time: 1.86e+003 hr
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