Try beta.chemspider
2-[(3-Cyano-2-thienyl)amino]-2-oxoethyl 2-thiophenecarboxylate
c1cc(sc1)C(=O)OCC(=O)Nc2c(ccs2)C#N
InChI=1S/C12H8N2O3S2/c13-6-8-3-5-19-11(8)14-10(15)7-17-12(16)9-2-1-4-18-9/h1-5H,7H2,(H,14,15)
ZFKUOAVFVXMCNQ-UHFFFAOYSA-N
CSID:1949794, http://www.chemspider.com/Chemical-Structure.1949794.html (accessed 19:42, May 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.10 (Adapted Stein & Brown method) Melting Pt (deg C): 206.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-010 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 75.19 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 546.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.801E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -11.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2997 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5568 (weeks-months) Biowin4 (Primary Survey Model) : 3.7952 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4750 Biowin6 (MITI Non-Linear Model): 0.2113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0111 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): 8.2E-006 Pa (6.15E-008 mm Hg) Log Koa (Koawin est ): 13.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.366 Octanol/air (Koa) model: 21.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0818 E-12 cm3/molecule-sec Half-Life = 2.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.94 Log Koc: 1.897 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.097 (BCF = 12.49) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 5.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+010 hours (7.106E+008 days) Half-Life from Model Lake : 1.86E+011 hours (7.752E+009 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 1.04e-005 50.5 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight