Try beta.chemspider
2-(Dimethylamino)-2-oxoethyl 2-(2-methyl-5H-chromeno[2,3-b]pyridin-7-yl)propanoate
Cc1ccc2c(n1)Oc3ccc(cc3C2)C(C)C(=O)OCC(=O)N(C)C
InChI=1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3
ZAKRMJAETCUYKK-UHFFFAOYSA-N
CSID:143880, http://www.chemspider.com/Chemical-Structure.143880.html (accessed 20:44, Jul 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.42 (Adapted Stein & Brown method) Melting Pt (deg C): 200.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-009 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.3908 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.017E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -12.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1045 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0051 (months ) Biowin4 (Primary Survey Model) : 3.6236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3576 Biowin6 (MITI Non-Linear Model): 0.1216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0057 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 15.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 2.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5391 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.601E+004 Log Koc: 4.820 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.628E-002 L/mol-sec Kb Half-Life at pH 8: 105.168 days Kb Half-Life at pH 7: 2.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.062 (BCF = 115.4) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.754E+010 hours (4.064E+009 days) Half-Life from Model Lake : 1.064E+012 hours (4.434E+010 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 5.82e-007 7.65 1000 Water 9.04 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.977 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight