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5-(Dimethylamino)-1-(2-ethoxyethyl)-N-(2-methoxyethyl)-7-[(4-methyl-2-pyridinyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
O=C(c2nn(c1c(nc(nc12)N(C)C)Nc3nccc(c3)C)CCOCC)NCCOC
InChI=1S/C21H30N8O3/c1-6-32-12-10-29-18-16(17(27-29)20(30)23-9-11-31-5)25-21(28(3)4)26-19(18)24-15-13-14(2)7-8-22-15/h7-8,13H,6,9-12H2,1-5H3,(H,23,30)(H,22,24,25,26)
KTVSEQWHXCBGIZ-UHFFFAOYSA-N
CSID:9503145, http://www.chemspider.com/Chemical-Structure.9503145.html (accessed 15:13, May 21, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.94 (Adapted Stein & Brown method) Melting Pt (deg C): 275.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-014 (Modified Grain method) Subcooled liquid VP: 8.94E-012 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): 5.905 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.519E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -21.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4866 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4709 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9116 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4360 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8043 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): 1.19E-009 Pa (8.94E-012 mm Hg) Log Koa (Koawin est ): 23.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+003 Octanol/air (Koa) model: 2.33E+011 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 = 318.4567 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.183 Min 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 : 105.8 Log Koc: 2.024 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 = 1.508 (BCF = 32.23) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 1.91E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.448E+019 hours (2.687E+018 days) Half-Life from Model Lake : 7.035E+020 hours (2.931E+019 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 8.32e-012 0.806 1000 Water 7.81 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.159 3.89e+004 0 Persistence Time: 6.08e+003 hr
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