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2-Methyl-5-(2-methyl-2-propanyl)-7-(4-morpholinyl)-3-phenylpyrazolo[1,5-a]pyrimidine
Cc1c(c2nc(cc(n2n1)N3CCOCC3)C(C)(C)C)c4ccccc4
InChI=1S/C21H26N4O/c1-15-19(16-8-6-5-7-9-16)20-22-17(21(2,3)4)14-18(25(20)23-15)24-10-12-26-13-11-24/h5-9,14H,10-13H2,1-4H3
UUWFSCSIEKZSIT-UHFFFAOYSA-N
CSID:3001398, http://www.chemspider.com/Chemical-Structure.3001398.html (accessed 16:55, Jul 7, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.82 (Adapted Stein & Brown method) Melting Pt (deg C): 203.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-009 (Modified Grain method) Subcooled liquid VP: 8.85E-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): 0.5448 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.819E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -11.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0269 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8963 (months ) Biowin4 (Primary Survey Model) : 2.8273 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1753 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2752 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): 1.18E-005 Pa (8.85E-008 mm Hg) Log Koa (Koawin est ): 15.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.254 Octanol/air (Koa) model: 1.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.8442 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.618 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6306 Log Koc: 3.800 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 = 2.954 (BCF = 900.2) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.005E+009 hours (2.085E+008 days) Half-Life from Model Lake : 5.46E+010 hours (2.275E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 1.32e-005 0.921 1000 Water 7.03 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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