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2-[(2-Chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide
CCc1c(sc(c1C(=O)N)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-])C
InChI=1S/C15H14ClN3O4S/c1-3-9-7(2)24-15(12(9)13(17)20)18-14(21)10-6-8(19(22)23)4-5-11(10)16/h4-6H,3H2,1-2H3,(H2,17,20)(H,18,21)
IYVLGPRQLCYZAR-UHFFFAOYSA-N
CSID:881298, http://www.chemspider.com/Chemical-Structure.881298.html (accessed 17:24, Apr 23, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.84 (Adapted Stein & Brown method) Melting Pt (deg C): 261.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-013 (Modified Grain method) Subcooled liquid VP: 5.51E-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): 2.915 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.358E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -13.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6146 Biowin2 (Non-Linear Model) : 0.4498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7521 (months ) Biowin4 (Primary Survey Model) : 3.3172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2994 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7754 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): 7.35E-009 Pa (5.51E-011 mm Hg) Log Koa (Koawin est ): 16.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 408 Octanol/air (Koa) model: 6.01E+003 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 = 179.3450 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 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 : 630.6 Log Koc: 2.800 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 = 1.851 (BCF = 70.97) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 2.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.504E+011 hours (2.293E+010 days) Half-Life from Model Lake : 6.005E+012 hours (2.502E+011 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.000288 1.43 1000 Water 9.65 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.515 1.3e+004 0 Persistence Time: 2.77e+003 hr
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