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Methyl 5-methyl-2-[(3-nitrobenzoyl)amino]-3-thiophenecarboxylate
Cc1cc(c(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)OC
InChI=1S/C14H12N2O5S/c1-8-6-11(14(18)21-2)13(22-8)15-12(17)9-4-3-5-10(7-9)16(19)20/h3-7H,1-2H3,(H,15,17)
ZRQPMIDUXXKLTE-UHFFFAOYSA-N
CSID:734961, http://www.chemspider.com/Chemical-Structure.734961.html (accessed 23:21, Jun 15, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.87 (Adapted Stein & Brown method) Melting Pt (deg C): 213.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method) Subcooled liquid VP: 2.61E-008 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): 18.05 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.094E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -12.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7290 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3329 (weeks-months) Biowin4 (Primary Survey Model) : 3.6431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1249 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7025 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): 3.48E-006 Pa (2.61E-008 mm Hg) Log Koa (Koawin est ): 14.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.862 Octanol/air (Koa) model: 169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4543 E-12 cm3/molecule-sec Half-Life = 3.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 175.9 Log Koc: 2.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.395 (BCF = 24.81) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 1.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.634E+010 hours (2.347E+009 days) Half-Life from Model Lake : 6.146E+011 hours (2.561E+010 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 7.19e-006 74.3 1000 Water 14.3 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.179 8.1e+003 0 Persistence Time: 1.72e+003 hr
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