Try beta.chemspider
(4-Phenyl-1-piperazinyl)[1-(7,8,9,10-tetrahydro-6H-azepino[1,2-e]purin-4-yl)-4-piperidinyl]methanone
c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4c5c(ncn4)n6c(n5)CCCCC6
InChI=1S/C26H33N7O/c34-26(32-17-15-30(16-18-32)21-7-3-1-4-8-21)20-10-13-31(14-11-20)24-23-25(28-19-27-24)33-12-6-2-5-9-22(33)29-23/h1,3-4,7-8,19-20H,2,5-6,9-18H2
KAMBVOYDELGVCE-UHFFFAOYSA-N
CSID:13150309, http://www.chemspider.com/Chemical-Structure.13150309.html (accessed 04:50, Jun 1, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.28 (Adapted Stein & Brown method) Melting Pt (deg C): 290.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method) Subcooled liquid VP: 1.33E-012 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): 0.182 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 662.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.984E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -17.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5111 Biowin2 (Non-Linear Model) : 0.0524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5669 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7504 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4554 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7584 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): 1.77E-010 Pa (1.33E-012 mm Hg) Log Koa (Koawin est ): 22.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+004 Octanol/air (Koa) model: 4.93E+009 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 = 431.4101 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.851 Min 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 : 1.905E+005 Log Koc: 5.280 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 = 2.773 (BCF = 593.5) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 3.94E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.186E+016 hours (1.327E+015 days) Half-Life from Model Lake : 3.475E+017 hours (1.448E+016 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 8.93e-008 0.595 1000 Water 3.56 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 5.56 3.89e+004 0 Persistence Time: 8.59e+003 hr
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