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Ethyl [6-amino-5-cyano-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CCOC(=O)Cc1c2c(n[nH]1)OC(=C(C2c3ccc(cc3)F)C#N)N
InChI=1S/C17H15FN4O3/c1-2-24-13(23)7-12-15-14(9-3-5-10(18)6-4-9)11(8-19)16(20)25-17(15)22-21-12/h3-6,14H,2,7,20H2,1H3,(H,21,22)
QVBSZMNJIXSDCQ-UHFFFAOYSA-N
CSID:2406808, http://www.chemspider.com/Chemical-Structure.2406808.html (accessed 14:31, May 10, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.53 (Adapted Stein & Brown method) Melting Pt (deg C): 221.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-011 (Modified Grain method) Subcooled liquid VP: 8.77E-009 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): 2515 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6744.3 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 : 2.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.236E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -12.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6508 Biowin2 (Non-Linear Model) : 0.7009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9102 (months ) Biowin4 (Primary Survey Model) : 3.5144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3722 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7248 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): 1.17E-006 Pa (8.77E-009 mm Hg) Log Koa (Koawin est ): 14.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.3904 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.725 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1839 Log Koc: 3.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.365 (BCF = 2.315) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 2.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.135E+011 hours (1.723E+010 days) Half-Life from Model Lake : 4.51E+012 hours (1.879E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.73e-006 3.33 1000 Water 37.1 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.43e+003 hr
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