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N-(4-Methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(4-morpholinyl)-3-nitrobenzamide
COc1cc(cc2c1nc(s2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4)[N+](=O)[O-]
InChI=1S/C19H17N5O7S/c1-30-15-9-12(23(26)27)10-16-17(15)20-19(32-16)21-18(25)11-2-3-13(14(8-11)24(28)29)22-4-6-31-7-5-22/h2-3,8-10H,4-7H2,1H3,(H,20,21,25)
KOJMRNBQNBJWCX-UHFFFAOYSA-N
CSID:2828998, http://www.chemspider.com/Chemical-Structure.2828998.html (accessed 05:55, May 6, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.80 (Adapted Stein & Brown method) Melting Pt (deg C): 296.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-016 (Modified Grain method) Subcooled liquid VP: 6.15E-013 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): 1.117 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.177E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -20.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2918 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4689 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9529 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6710 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3508 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): 8.2E-011 Pa (6.15E-013 mm Hg) Log Koa (Koawin est ): 23.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+004 Octanol/air (Koa) model: 4.36E+010 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 = 96.4694 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.330 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 : 2502 Log Koc: 3.398 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 = 1.712 (BCF = 51.57) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.86E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.747E+018 hours (2.811E+017 days) Half-Life from Model Lake : 7.36E+019 hours (3.067E+018 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 1.18e-009 2.66 1000 Water 6.1 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.241 3.89e+004 0 Persistence Time: 6.85e+003 hr
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