Try beta.chemspider
N-(3-chloro-4-methoxy-phenyl)-6-(2,6-dimethylmorpholin-4-yl)-1-methyl-pyrazolo[4,5-e]pyrimidin-4-amine
CC1CN(CC(O1)C)c2nc(c3cnn(c3n2)C)Nc4ccc(c(c4)Cl)OC
InChI=1S/C19H23ClN6O2/c1-11-9-26(10-12(2)28-11)19-23-17(14-8-21-25(3)18(14)24-19)22-13-5-6-16(27-4)15(20)7-13/h5-8,11-12H,9-10H2,1-4H3,(H,22,23,24)
JYOWHEAUDCKXPU-UHFFFAOYSA-N
CSID:12263507, http://www.chemspider.com/Chemical-Structure.12263507.html (accessed 04:08, Apr 24, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.92 (Adapted Stein & Brown method) Melting Pt (deg C): 223.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-011 (Modified Grain method) Subcooled liquid VP: 6.78E-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): 0.6969 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.834E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -12.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2811 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6457 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4272 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8592 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): 9.04E-007 Pa (6.78E-009 mm Hg) Log Koa (Koawin est ): 16.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32 Octanol/air (Koa) model: 4.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.9583 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.587 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 806.8 Log Koc: 2.907 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 = 2.568 (BCF = 370.2) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.856E+010 hours (2.023E+009 days) Half-Life from Model Lake : 5.298E+011 hours (2.207E+010 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 7.7e-006 0.753 1000 Water 3.83 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.06 3.89e+004 0 Persistence Time: 8.31e+003 hr
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