Ethyl 1-amino-5-isopropyl-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridine-2-carboxylate
CCOC(=O)c1c(c2c3c(c(nc2o1)C(C)C)CCC3)N
InChI=1S/C16H20N2O3/c1-4-20-16(19)14-12(17)11-9-6-5-7-10(9)13(8(2)3)18-15(11)21-14/h8H,4-7,17H2,1-3H3
QGWAHKVHVJPXHJ-UHFFFAOYSA-N
CSID:579658, http://www.chemspider.com/Chemical-Structure.579658.html (accessed 09:02, Mar 28, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.19 (Adapted Stein & Brown method) Melting Pt (deg C): 172.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-007 (Modified Grain method) Subcooled liquid VP: 3.75E-006 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): 12.01 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1497.5 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 : 2.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.507E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -9.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7147 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3427 (weeks-months) Biowin4 (Primary Survey Model) : 3.3467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0104 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0724 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): 0.0005 Pa (3.75E-006 mm Hg) Log Koa (Koawin est ): 13.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.006 Octanol/air (Koa) model: 8.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.178 Mackay model : 0.324 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.3111 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.503E+004 Log Koc: 4.653 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 = 2.074 (BCF = 118.7) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+008 hours (1.438E+007 days) Half-Life from Model Lake : 3.766E+009 hours (1.569E+008 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 2.72e-005 1.24 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.85e+003 hr
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