Try beta.chemspider
Diethyl 2-[(1-piperidinylcarbonothioyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CCOC(=O)c1c2c(sc1NC(=S)N3CCCCC3)CN(CC2)C(=O)OCC
InChI=1S/C19H27N3O4S2/c1-3-25-17(23)15-13-8-11-22(19(24)26-4-2)12-14(13)28-16(15)20-18(27)21-9-6-5-7-10-21/h3-12H2,1-2H3,(H,20,27)
OQPVBCGGPSUTIR-UHFFFAOYSA-N
CSID:2094989, http://www.chemspider.com/Chemical-Structure.2094989.html (accessed 00:10, Jul 9, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.86 (Adapted Stein & Brown method) Melting Pt (deg C): 214.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-010 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 6.271 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.759E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -12.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0635 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2232 (months ) Biowin4 (Primary Survey Model) : 3.7932 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0204 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5163 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): 2.76E-006 Pa (2.07E-008 mm Hg) Log Koa (Koawin est ): 16.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 2.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.3893 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.264 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1312 Log Koc: 3.118 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.490 (BCF = 308.7) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 3.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.247E+011 hours (1.353E+010 days) Half-Life from Model Lake : 3.542E+012 hours (1.476E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.05e-006 0.809 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight