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4-(Isopropylsulfanyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
[O-]C(=O)c1c(SC(C)C)c2c(nc1)n(nc2C)C
InChI=1S/C12H15N3O2S/c1-6(2)18-10-8(12(16)17)5-13-11-9(10)7(3)14-15(11)4/h5-6H,1-4H3,(H,16,17)/p-1
DILQJRLBSNTBOX-UHFFFAOYSA-M
CSID:5301767, http://www.chemspider.com/Chemical-Structure.5301767.html (accessed 19:14, Jun 27, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.68 (Adapted Stein & Brown method) Melting Pt (deg C): 177.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-008 (Modified Grain method) Subcooled liquid VP: 1.96E-006 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): 190.7 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 435.29 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 : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.263E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8528 Biowin2 (Non-Linear Model) : 0.9038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6258 (weeks-months) Biowin4 (Primary Survey Model) : 3.4041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3000 Biowin6 (MITI Non-Linear Model): 0.0908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2299 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): 0.000261 Pa (1.96E-006 mm Hg) Log Koa (Koawin est ): 14.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.293 Mackay model : 0.479 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9874 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.4 Log Koc: 2.381 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: 2.35 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.293E+010 hours (3.455E+009 days) Half-Life from Model Lake : 9.047E+011 hours (3.77E+010 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 1.53e-007 4.5 1000 Water 17.7 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 1.59e+003 hr
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