Try beta.chemspider
1-[1-(5-Chloro-2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxamide
Cc1ccc(cc1n2c3c(cn2)c(ncn3)N4CCC(CC4)C(=O)N)Cl
InChI=1S/C18H19ClN6O/c1-11-2-3-13(19)8-15(11)25-18-14(9-23-25)17(21-10-22-18)24-6-4-12(5-7-24)16(20)26/h2-3,8-10,12H,4-7H2,1H3,(H2,20,26)
ADYLBLJHEGKNON-UHFFFAOYSA-N
CSID:13162524, http://www.chemspider.com/Chemical-Structure.13162524.html (accessed 00:13, May 14, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.09 (Adapted Stein & Brown method) Melting Pt (deg C): 247.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method) Subcooled liquid VP: 3.48E-010 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): 26.93 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16400 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -19.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4481 Biowin2 (Non-Linear Model) : 0.0382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7892 (months ) Biowin4 (Primary Survey Model) : 2.9963 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1693 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4984 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): 4.64E-008 Pa (3.48E-010 mm Hg) Log Koa (Koawin est ): 21.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.7 Octanol/air (Koa) model: 1.73E+009 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 = 237.5872 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.006E+004 Log Koc: 4.302 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 = 1.315 (BCF = 20.67) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.45E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.776E+017 hours (3.24E+016 days) Half-Life from Model Lake : 8.483E+018 hours (3.534E+017 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 3.4e-011 1.08 1000 Water 13.4 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 0.145 1.3e+004 0 Persistence Time: 2.46e+003 hr
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