Try beta.chemspider
1-(4-Fluorophenyl)-5-[2-oxo-2-(1-piperidinyl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
c1cc(ccc1n2c3c(cn2)c(=O)n(cn3)CC(=O)N4CCCCC4)F
InChI=1S/C18H18FN5O2/c19-13-4-6-14(7-5-13)24-17-15(10-21-24)18(26)23(12-20-17)11-16(25)22-8-2-1-3-9-22/h4-7,10,12H,1-3,8-9,11H2
RRVSNEYMRCKUPK-UHFFFAOYSA-N
CSID:928064, http://www.chemspider.com/Chemical-Structure.928064.html (accessed 02:14, Jul 8, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.27 (Adapted Stein & Brown method) Melting Pt (deg C): 230.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-011 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 981.5 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.195E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -14.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1887 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8985 (months ) Biowin4 (Primary Survey Model) : 3.7593 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1271 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3114 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): 4.12E-007 Pa (3.09E-009 mm Hg) Log Koa (Koawin est ): 15.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28 Octanol/air (Koa) model: 857 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8761 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.761 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7354 Log Koc: 3.867 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 = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 5.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.982E+013 hours (8.256E+011 days) Half-Life from Model Lake : 2.162E+014 hours (9.007E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.64e-007 3.52 1000 Water 44.4 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.26e+003 hr
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