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N-(3,5-Dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
COc1cc(cc(c1)OC)NC(=O)CSc2nc3ccc(cc3s2)[N+](=O)[O-]
InChI=1S/C17H15N3O5S2/c1-24-12-5-10(6-13(8-12)25-2)18-16(21)9-26-17-19-14-4-3-11(20(22)23)7-15(14)27-17/h3-8H,9H2,1-2H3,(H,18,21)
LOPAGHAWTNXDND-UHFFFAOYSA-N
CSID:1783500, http://www.chemspider.com/Chemical-Structure.1783500.html (accessed 15:44, May 21, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.40 (Adapted Stein & Brown method) Melting Pt (deg C): 263.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-013 (Modified Grain method) Subcooled liquid VP: 4.45E-011 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): 1.252 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.645E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -18.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7235 Biowin2 (Non-Linear Model) : 0.8733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9631 (months ) Biowin4 (Primary Survey Model) : 3.5141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0650 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2956 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): 5.93E-009 Pa (4.45E-011 mm Hg) Log Koa (Koawin est ): 21.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 506 Octanol/air (Koa) model: 1.41E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5787 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.042E+004 Log Koc: 4.018 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 = 1.973 (BCF = 93.97) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.26E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.356E+016 hours (3.899E+015 days) Half-Life from Model Lake : 1.021E+018 hours (4.253E+016 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 2.21e-009 1.23 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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