Try beta.chemspider
Diethyl 5-[(cyanoacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CCOC(=O)c1c(c(sc1NC(=O)CC#N)C(=O)OCC)C
InChI=1S/C14H16N2O5S/c1-4-20-13(18)10-8(3)11(14(19)21-5-2)22-12(10)16-9(17)6-7-15/h4-6H2,1-3H3,(H,16,17)
VUDYKUBUYUZITN-UHFFFAOYSA-N
CSID:4247747, http://www.chemspider.com/Chemical-Structure.4247747.html (accessed 13:49, Apr 29, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.61 (Adapted Stein & Brown method) Melting Pt (deg C): 206.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-010 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 45.25 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9795.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.762E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -14.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5133 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5514 (weeks-months) Biowin4 (Primary Survey Model) : 3.9094 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8235 Biowin6 (MITI Non-Linear Model): 0.6918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1590 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): 7.96E-006 Pa (5.97E-008 mm Hg) Log Koa (Koawin est ): 16.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.377 Octanol/air (Koa) model: 1.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0276 E-12 cm3/molecule-sec Half-Life = 1.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.96 Log Koc: 1.254 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.415E+012 hours (3.923E+011 days) Half-Life from Model Lake : 1.027E+014 hours (4.279E+012 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 2.03e-008 28.4 1000 Water 17.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.6e+003 hr
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