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Cyclopentyl{4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone
c1cc(ccc1n2c3c(c(ncn3)N4CCN(CC4)C(=O)C5CCCC5)nn2)F
InChI=1S/C20H22FN7O/c21-15-5-7-16(8-6-15)28-19-17(24-25-28)18(22-13-23-19)26-9-11-27(12-10-26)20(29)14-3-1-2-4-14/h5-8,13-14H,1-4,9-12H2
XRYNGRPKKCRMQH-UHFFFAOYSA-N
CSID:20964971, http://www.chemspider.com/Chemical-Structure.20964971.html (accessed 01:17, May 21, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.25 (Adapted Stein & Brown method) Melting Pt (deg C): 238.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 22.67 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -18.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2458 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6093 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1938 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2045 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 21.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 6.49E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.6479 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.991E+005 Log Koc: 5.903 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 = 1.246 (BCF = 17.64) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 3.14E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.708E+017 hours (1.545E+016 days) Half-Life from Model Lake : 4.045E+018 hours (1.685E+017 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.17e-011 1.95 1000 Water 11.8 4.32e+003 1000 Soil 88.1 8.64e+003 1000 Sediment 0.113 3.89e+004 0 Persistence Time: 4.82e+003 hr
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