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1-(3-Chloro-4-methylphenyl)-4-(2,6-dimethyl-4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidine
Cc1ccc(cc1Cl)n2c3c(cn2)c(ncn3)N4CC(OC(C4)C)C
InChI=1S/C18H20ClN5O/c1-11-4-5-14(6-16(11)19)24-18-15(7-22-24)17(20-10-21-18)23-8-12(2)25-13(3)9-23/h4-7,10,12-13H,8-9H2,1-3H3
ANMBQRKJFGDADZ-UHFFFAOYSA-N
CSID:18406038, http://www.chemspider.com/Chemical-Structure.18406038.html (accessed 04:41, May 16, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.62 (Adapted Stein & Brown method) Melting Pt (deg C): 205.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-010 (Modified Grain method) Subcooled liquid VP: 6.33E-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): 3.331 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.087E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1032 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8635 (months ) Biowin4 (Primary Survey Model) : 2.7998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2819 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0675 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): 8.44E-006 Pa (6.33E-008 mm Hg) Log Koa (Koawin est ): 18.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.355 Octanol/air (Koa) model: 3.18E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.8713 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3754 Log Koc: 3.575 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 = 2.205 (BCF = 160.4) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.978E+012 hours (4.157E+011 days) Half-Life from Model Lake : 1.089E+014 hours (4.535E+012 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 1.05e-008 1.01 1000 Water 8.78 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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