1-[2-(Isopropylamino)-2-oxoethyl]-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Cc1cc(c2c(nn(c2n1)CC(=O)NC(C)C)C)C(=O)O
InChI=1S/C14H18N4O3/c1-7(2)15-11(19)6-18-13-12(9(4)17-18)10(14(20)21)5-8(3)16-13/h5,7H,6H2,1-4H3,(H,15,19)(H,20,21)
VFWNANLJFSWVKL-UHFFFAOYSA-N
CSID:21266332, http://www.chemspider.com/Chemical-Structure.21266332.html (accessed 22:30, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.86 (Adapted Stein & Brown method) Melting Pt (deg C): 218.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-008 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): 464.1 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6332.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.795E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -17.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1057 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4416 (weeks-months) Biowin4 (Primary Survey Model) : 3.5050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4427 Biowin6 (MITI Non-Linear Model): 0.1944 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6042 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 18.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 2.22E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.8972 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 150.5 Log Koc: 2.178 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.88E+015 hours (2.867E+014 days) Half-Life from Model Lake : 7.505E+016 hours (3.127E+015 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.44e-010 4.95 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.29e+003 hr
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