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Diethyl 5-amino-3-propyl-2,4-thiophenedicarboxylate
CCCc1c(c(sc1C(=O)OCC)N)C(=O)OCC
InChI=1S/C13H19NO4S/c1-4-7-8-9(12(15)17-5-2)11(14)19-10(8)13(16)18-6-3/h4-7,14H2,1-3H3
NVMYTFQCZHBAPZ-UHFFFAOYSA-N
CSID:2503481, http://www.chemspider.com/Chemical-Structure.2503481.html (accessed 04:57, May 6, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.79 (Adapted Stein & Brown method) Melting Pt (deg C): 118.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-006 (Modified Grain method) Subcooled liquid VP: 3.38E-005 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): 35.08 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 683.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.281E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -8.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7810 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6392 (weeks-months) Biowin4 (Primary Survey Model) : 3.7170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4868 Biowin6 (MITI Non-Linear Model): 0.3049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6194 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): 0.00451 Pa (3.38E-005 mm Hg) Log Koa (Koawin est ): 11.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000666 Octanol/air (Koa) model: 0.0491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0235 Mackay model : 0.0506 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6192 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 111.3 Log Koc: 2.047 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 = 1.670 (BCF = 46.8) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.728E+006 hours (2.803E+005 days) Half-Life from Model Lake : 7.34E+007 hours (3.058E+006 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.00114 4.88 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.343 8.1e+003 0 Persistence Time: 1.79e+003 hr
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