Try beta.chemspider
1-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-piperidinecarboxylic acid
c1c2c(c(s1)C(=O)N3CCC(CC3)C(=O)O)OCCO2
InChI=1S/C13H15NO5S/c15-12(14-3-1-8(2-4-14)13(16)17)11-10-9(7-20-11)18-5-6-19-10/h7-8H,1-6H2,(H,16,17)
YIRDTHLWXGZYPQ-UHFFFAOYSA-N
CSID:620869, http://www.chemspider.com/Chemical-Structure.620869.html (accessed 18:37, Jul 10, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.18 (Adapted Stein & Brown method) Melting Pt (deg C): 195.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-009 (Modified Grain method) Subcooled liquid VP: 2.31E-007 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): 1353 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5312.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.079E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -14.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1527 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7363 (weeks-months) Biowin4 (Primary Survey Model) : 4.1640 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6649 Biowin6 (MITI Non-Linear Model): 0.5045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0350 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): 3.08E-005 Pa (2.31E-007 mm Hg) Log Koa (Koawin est ): 15.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0974 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.886 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.8601 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.9 Log Koc: 1.277 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 6.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.472E+013 hours (6.132E+011 days) Half-Life from Model Lake : 1.605E+014 hours (6.689E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.17e-009 2.02 1000 Water 38.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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