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Methyl 4-[6-amino-5-cyano-3-(4-pyridinyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
COC(=O)c1ccc(cc1)C2c3c([nH]nc3OC(=C2C#N)N)c4ccncc4
InChI=1S/C20H15N5O3/c1-27-20(26)13-4-2-11(3-5-13)15-14(10-21)18(22)28-19-16(15)17(24-25-19)12-6-8-23-9-7-12/h2-9,15H,22H2,1H3,(H,24,25)
VPWUZQWHNBOTNM-UHFFFAOYSA-N
CSID:2224991, http://www.chemspider.com/Chemical-Structure.2224991.html (accessed 16:39, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.67 (Adapted Stein & Brown method) Melting Pt (deg C): 260.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-013 (Modified Grain method) Subcooled liquid VP: 6.28E-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): 3367 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.437E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -16.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2368 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1092 (months ) Biowin4 (Primary Survey Model) : 3.5059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2682 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0799 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): 8.37E-009 Pa (6.28E-011 mm Hg) Log Koa (Koawin est ): 17.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 358 Octanol/air (Koa) model: 1.47E+005 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 = 71.8466 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.786 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs 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 : 1.287E+004 Log Koc: 4.110 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.081 (BCF = 1.204) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 4.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.713E+015 hours (1.13E+014 days) Half-Life from Model Lake : 2.96E+016 hours (1.233E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.11e-007 3.45 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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