Try beta.chemspider
Ethyl 2-{[4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)CCCn3c(c(c(n3)C)[N+](=O)[O-])C)CCCC2
InChI=1S/C20H26N4O5S/c1-4-29-20(26)17-14-8-5-6-9-15(14)30-19(17)21-16(25)10-7-11-23-13(3)18(24(27)28)12(2)22-23/h4-11H2,1-3H3,(H,21,25)
JWAWEOKEGZOOIO-UHFFFAOYSA-N
CSID:3606383, http://www.chemspider.com/Chemical-Structure.3606383.html (accessed 05:58, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.83 (Adapted Stein & Brown method) Melting Pt (deg C): 262.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-013 (Modified Grain method) Subcooled liquid VP: 4.61E-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): 0.05182 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.258E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -13.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8387 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8560 (months ) Biowin4 (Primary Survey Model) : 3.2727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0887 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9768 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): 6.15E-009 Pa (4.61E-011 mm Hg) Log Koa (Koawin est ): 18.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 488 Octanol/air (Koa) model: 1.85E+006 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 = 108.9382 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 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 : 5602 Log Koc: 3.748 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.056 (BCF = 1139) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 2.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.961E+012 hours (2.067E+011 days) Half-Life from Model Lake : 5.412E+013 hours (2.255E+012 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 3.48e-005 2.36 1000 Water 6.6 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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