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1-[1-(4-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxamide
CC1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N4CCC(CC4)C(=O)N
InChI=1S/C18H20N6O/c1-12-2-4-14(5-3-12)24-18-15(10-22-24)17(20-11-21-18)23-8-6-13(7-9-23)16(19)25/h2-5,10-11,13H,6-9H2,1H3,(H2,19,25)
VWCDWUQKHYYSSR-UHFFFAOYSA-N
CSID:5541615, http://www.chemspider.com/Chemical-Structure.5541615.html (accessed 05:03, May 8, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.40 (Adapted Stein & Brown method) Melting Pt (deg C): 238.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-012 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 154.6 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73180 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.497E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -19.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6470 Biowin2 (Non-Linear Model) : 0.3268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0719 (months ) Biowin4 (Primary Survey Model) : 3.2113 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0647 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1916 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): 1.41E-007 Pa (1.06E-009 mm Hg) Log Koa (Koawin est ): 21.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.2 Octanol/air (Koa) model: 2.87E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.8185 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.214E+004 Log Koc: 4.084 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 = 0.819 (BCF = 6.593) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 1.95E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.507E+017 hours (2.295E+016 days) Half-Life from Model Lake : 6.008E+018 hours (2.503E+017 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 1.9e-011 1.07 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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