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Ethyl 3-(2-nitro-5,5-dioxido-7-oxodibenzo[d,g][1,6,2]dithiazocin-6(7H)-yl)propanoate
CCOC(=O)CCN1C(=O)c2ccccc2Sc3cc(ccc3S1(=O)=O)[N+](=O)[O-]
InChI=1S/C18H16N2O7S2/c1-2-27-17(21)9-10-19-18(22)13-5-3-4-6-14(13)28-15-11-12(20(23)24)7-8-16(15)29(19,25)26/h3-8,11H,2,9-10H2,1H3
VRQGYXXTMDZYEF-UHFFFAOYSA-N
CSID:2011714, http://www.chemspider.com/Chemical-Structure.2011714.html (accessed 11:25, May 4, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.19 (Adapted Stein & Brown method) Melting Pt (deg C): 265.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-014 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 0.08751 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.094285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.047E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -13.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4089 Biowin2 (Non-Linear Model) : 0.1655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2053 (months ) Biowin4 (Primary Survey Model) : 3.3386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2240 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1243 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): 4.44E-009 Pa (3.33E-011 mm Hg) Log Koa (Koawin est ): 17.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 676 Octanol/air (Koa) model: 4.6E+004 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 = 33.4222 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.840 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 : 5893 Log Koc: 3.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.821E-002 L/mol-sec Kb Half-Life at pH 8: 137.810 days Kb Half-Life at pH 7: 3.773 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.839 (BCF = 69.1) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.704E+012 hours (1.96E+011 days) Half-Life from Model Lake : 5.132E+013 hours (2.138E+012 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 6.24e-005 7.68 1000 Water 9.64 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.502 1.3e+004 0 Persistence Time: 2.78e+003 hr
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