Try beta.chemspider
Methyl 4,5-dimethoxy-2-[(oxo{[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}acetyl)amino]benzoate
Cc1c(c(n(n1)C)C)CNC(=O)C(=O)Nc2cc(c(cc2C(=O)OC)OC)OC
InChI=1S/C19H24N4O6/c1-10-13(11(2)23(3)22-10)9-20-17(24)18(25)21-14-8-16(28-5)15(27-4)7-12(14)19(26)29-6/h7-8H,9H2,1-6H3,(H,20,24)(H,21,25)
KWPGZRNACOAVCB-UHFFFAOYSA-N
CSID:21364562, http://www.chemspider.com/Chemical-Structure.21364562.html (accessed 14:01, Jun 3, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.55 (Adapted Stein & Brown method) Melting Pt (deg C): 271.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 19.9 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.263E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -16.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5226 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0713 (months ) Biowin4 (Primary Survey Model) : 3.9212 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5417 Biowin6 (MITI Non-Linear Model): 0.1856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0318 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 19.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 3.26E+006 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 = 178.3576 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.720 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 11.49 Log Koc: 1.060 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.495E-002 L/mol-sec Kb Half-Life at pH 8: 107.024 days Kb Half-Life at pH 7: 2.930 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.247 (BCF = 17.67) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 6.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.884E+015 hours (7.85E+013 days) Half-Life from Model Lake : 2.055E+016 hours (8.563E+014 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 3.81e-007 1.44 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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