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Methyl 5-{[4-(6-amino-5-cyano-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenoxy]methyl}-2-furoate
CCCc1c2c(n[nH]1)OC(=C(C2c3ccc(c(c3)OC)OCc4ccc(o4)C(=O)OC)C#N)N
InChI=1S/C24H24N4O6/c1-4-5-16-21-20(15(11-25)22(26)34-23(21)28-27-16)13-6-8-17(19(10-13)30-2)32-12-14-7-9-18(33-14)24(29)31-3/h6-10,20H,4-5,12,26H2,1-3H3,(H,27,28)
HAGHQLPHFDMRGU-UHFFFAOYSA-N
CSID:2220922, http://www.chemspider.com/Chemical-Structure.2220922.html (accessed 10:47, May 11, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.11 (Adapted Stein & Brown method) Melting Pt (deg C): 280.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-015 (Modified Grain method) Subcooled liquid VP: 4.82E-012 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): 54.77 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.227 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 : 2.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.090E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -16.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6665 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9309 (months ) Biowin4 (Primary Survey Model) : 3.4789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3353 Biowin6 (MITI Non-Linear Model): 0.0317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8189 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): 6.43E-010 Pa (4.82E-012 mm Hg) Log Koa (Koawin est ): 18.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67E+003 Octanol/air (Koa) model: 7.28E+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 = 155.1723 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 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 Reaction With Nitrate Radicals May Be Important! 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 : 9.753E+004 Log Koc: 4.989 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.181 (BCF = 15.16) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 2.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.559E+014 hours (2.316E+013 days) Half-Life from Model Lake : 6.064E+015 hours (2.527E+014 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 4.95e-006 1.63 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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