Try beta.chemspider
(4-Cyclohexyl-1-piperazinyl)[3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
c1cc(cc(c1)F)c2nc(c3n2CCCCC3)C(=O)N4CCN(CC4)C5CCCCC5
InChI=1S/C25H33FN4O/c26-20-9-7-8-19(18-20)24-27-23(22-12-5-2-6-13-30(22)24)25(31)29-16-14-28(15-17-29)21-10-3-1-4-11-21/h7-9,18,21H,1-6,10-17H2
VFUMNCDQONPIRV-UHFFFAOYSA-N
CSID:20356428, http://www.chemspider.com/Chemical-Structure.20356428.html (accessed 14:00, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.95 (Adapted Stein & Brown method) Melting Pt (deg C): 256.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-010 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): 0.02857 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.179E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -12.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2050 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4701 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2457 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8309 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): 1.41E-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 18.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 3.61E+005 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 = 192.9292 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 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 : 1.673E+005 Log Koc: 5.224 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 = 3.697 (BCF = 4983) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 8.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413E+011 hours (5.886E+009 days) Half-Life from Model Lake : 1.541E+012 hours (6.421E+010 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.00014 1.33 1000 Water 1.61 4.32e+003 1000 Soil 65.8 8.64e+003 1000 Sediment 32.6 3.89e+004 0 Persistence Time: 1.18e+004 hr
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