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Ethyl 5,5-dimethyl-2-{[4-oxo-4-(1-pyrrolidinyl)butanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)CCC(=O)N3CCCC3)COC(C2)(C)C
InChI=1S/C20H28N2O5S/c1-4-26-19(25)17-13-11-20(2,3)27-12-14(13)28-18(17)21-15(23)7-8-16(24)22-9-5-6-10-22/h4-12H2,1-3H3,(H,21,23)
ROKCCZXOVPBUAN-UHFFFAOYSA-N
CSID:931822, http://www.chemspider.com/Chemical-Structure.931822.html (accessed 13:15, Apr 25, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.05 (Adapted Stein & Brown method) Melting Pt (deg C): 247.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method) Subcooled liquid VP: 3.49E-010 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): 25.29 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1042.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.869E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -13.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6709 Biowin2 (Non-Linear Model) : 0.8904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0326 (months ) Biowin4 (Primary Survey Model) : 3.6665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2799 Biowin6 (MITI Non-Linear Model): 0.0621 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4892 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): 4.65E-008 Pa (3.49E-010 mm Hg) Log Koa (Koawin est ): 16.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.5 Octanol/air (Koa) model: 3.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.2716 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.293 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 299.3 Log Koc: 2.476 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 = 1.131 (BCF = 13.51) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 3.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.114E+012 hours (1.298E+011 days) Half-Life from Model Lake : 3.397E+013 hours (1.416E+012 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 9.7e-006 2.58 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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