Try beta.chemspider
Methyl 2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-pyridinyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
Cc1cc2c(c(=O)n1CCc3ccc(c(c3)OC)OC)C(C(=C(O2)N)C(=O)OC)c4ccncc4
InChI=1S/C26H27N3O6/c1-15-13-20-22(21(17-7-10-28-11-8-17)23(24(27)35-20)26(31)34-4)25(30)29(15)12-9-16-5-6-18(32-2)19(14-16)33-3/h5-8,10-11,13-14,21H,9,12,27H2,1-4H3
KUCHAGNROIBQHP-UHFFFAOYSA-N
CSID:3546001, http://www.chemspider.com/Chemical-Structure.3546001.html (accessed 20:31, Jul 1, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.61 (Adapted Stein & Brown method) Melting Pt (deg C): 272.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-014 (Modified Grain method) Subcooled liquid VP: 1.31E-011 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): 491.3 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.146E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -18.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9296 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7656 (months ) Biowin4 (Primary Survey Model) : 3.6252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2029 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1202 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): 1.75E-009 Pa (1.31E-011 mm Hg) Log Koa (Koawin est ): 20.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+003 Octanol/air (Koa) model: 9.1E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.8606 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.670 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.628E+004 Log Koc: 4.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.749 (BCF = 5.613) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 5.01E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.554E+017 hours (1.064E+016 days) Half-Life from Model Lake : 2.786E+018 hours (1.161E+017 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 4.98e-009 0.507 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight