4-Chloro-2-nitro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
c1cc(c(cc1Cl)[N+](=O)[O-])C(=O)Nc2nc3c(s2)CCCC3
InChI=1S/C14H12ClN3O3S/c15-8-5-6-9(11(7-8)18(20)21)13(19)17-14-16-10-3-1-2-4-12(10)22-14/h5-7H,1-4H2,(H,16,17,19)
OMCDZHSSTPHTSE-UHFFFAOYSA-N
CSID:776149, http://www.chemspider.com/Chemical-Structure.776149.html (accessed 21:48, Apr 19, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.09 (Adapted Stein & Brown method) Melting Pt (deg C): 213.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-010 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.607 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.755E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -10.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3636 Biowin2 (Non-Linear Model) : 0.0449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9452 (months ) Biowin4 (Primary Survey Model) : 3.2221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3224 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1162 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): 3.24E-006 Pa (2.43E-008 mm Hg) Log Koa (Koawin est ): 14.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.926 Octanol/air (Koa) model: 183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2330 E-12 cm3/molecule-sec Half-Life = 2.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3452 Log Koc: 3.538 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 = 2.624 (BCF = 420.5) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 6.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+009 hours (6.565E+007 days) Half-Life from Model Lake : 1.719E+010 hours (7.161E+008 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.000162 49.1 1000 Water 8.03 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 3.02e+003 hr
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