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- Double-bond stereo
Ethyl 4-{(E)-[(5-nitro-2-thienyl)methylene]amino}benzoate
CCOC(=O)c1ccc(cc1)/N=C/c2ccc(s2)[N+](=O)[O-]
InChI=1S/C14H12N2O4S/c1-2-20-14(17)10-3-5-11(6-4-10)15-9-12-7-8-13(21-12)16(18)19/h3-9H,2H2,1H3/b15-9+
UHLOGHNSWGANRG-OQLLNIDSSA-N
CSID:539852, http://www.chemspider.com/Chemical-Structure.539852.html (accessed 02:25, May 24, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.43 (Adapted Stein & Brown method) Melting Pt (deg C): 169.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-008 (Modified Grain method) Subcooled liquid VP: 2.49E-006 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): 9.342 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.476E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -7.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4718 Biowin2 (Non-Linear Model) : 0.5642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4973 (weeks-months) Biowin4 (Primary Survey Model) : 3.5293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0523 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2008 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): 0.000332 Pa (2.49E-006 mm Hg) Log Koa (Koawin est ): 10.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00904 Octanol/air (Koa) model: 0.00493 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.246 Mackay model : 0.42 Octanol/air (Koa) model: 0.283 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9108 E-12 cm3/molecule-sec Half-Life = 1.548 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.125E+004 Log Koc: 4.051 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.738 (BCF = 54.64) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.674E+005 hours (2.364E+004 days) Half-Life from Model Lake : 6.19E+006 hours (2.579E+005 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.0187 37.2 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.415 8.1e+003 0 Persistence Time: 1.78e+003 hr
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