Try beta.chemspider
2-Cyclohexyl-N-{2-[5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}acetamide
c1ccc(c(c1)Cn2cnc3c(c2=O)cnn3CCNC(=O)CC4CCCCC4)F
InChI=1S/C22H26FN5O2/c23-19-9-5-4-8-17(19)14-27-15-25-21-18(22(27)30)13-26-28(21)11-10-24-20(29)12-16-6-2-1-3-7-16/h4-5,8-9,13,15-16H,1-3,6-7,10-12,14H2,(H,24,29)
QXTUOWHOFNIQCK-UHFFFAOYSA-N
CSID:20997025, http://www.chemspider.com/Chemical-Structure.20997025.html (accessed 17:44, Apr 30, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.85 (Adapted Stein & Brown method) Melting Pt (deg C): 266.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-014 (Modified Grain method) Subcooled liquid VP: 3.02E-011 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): 6.212 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 499.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.927E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -13.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1620 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7745 (months ) Biowin4 (Primary Survey Model) : 3.6784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0158 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2274 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): 4.03E-009 Pa (3.02E-011 mm Hg) Log Koa (Koawin est ): 16.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 745 Octanol/air (Koa) model: 3.78E+003 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 = 77.1372 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.664 Hrs 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 : 1.11E+005 Log Koc: 5.045 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 = 1.664 (BCF = 46.1) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.351E+011 hours (2.646E+010 days) Half-Life from Model Lake : 6.928E+012 hours (2.887E+011 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.000509 3.33 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight