Try beta.chemspider
Diethyl 2-amino-5-methyl-3,4-furandicarboxylate
CCOC(=O)c1c(oc(c1C(=O)OCC)N)C
InChI=1S/C11H15NO5/c1-4-15-10(13)7-6(3)17-9(12)8(7)11(14)16-5-2/h4-5,12H2,1-3H3
KJHBLQGLKJXASY-UHFFFAOYSA-N
CSID:1838760, http://www.chemspider.com/Chemical-Structure.1838760.html (accessed 13:36, May 4, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.41 (Adapted Stein & Brown method) Melting Pt (deg C): 73.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000183 (Modified Grain method) Subcooled liquid VP: 0.000529 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): 1040 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29980 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.586E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -8.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8020 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7367 (weeks-months) Biowin4 (Primary Survey Model) : 3.7807 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6653 Biowin6 (MITI Non-Linear Model): 0.6064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4230 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): 0.0705 Pa (0.000529 mm Hg) Log Koa (Koawin est ): 9.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E-005 Octanol/air (Koa) model: 0.00175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00153 Mackay model : 0.00339 Octanol/air (Koa) model: 0.123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4594 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00246 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.24 Log Koc: 1.495 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.898E-001 L/mol-sec Kb Half-Life at pH 8: 20.580 days Kb Half-Life at pH 7: 205.803 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.567 (BCF = 3.691) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 1.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.944E+006 hours (2.477E+005 days) Half-Life from Model Lake : 6.484E+007 hours (2.702E+006 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.00164 1.26 1000 Water 30.1 900 1000 Soil 69.8 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.23e+003 hr
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