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4-Methoxy-N-[2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl]benzamide
COCCN1CCn2c3ccc(cc3nc2C1)NC(=O)c4ccc(cc4)OC
InChI=1S/C21H24N4O3/c1-27-12-11-24-9-10-25-19-8-5-16(13-18(19)23-20(25)14-24)22-21(26)15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)
XBVRGODRZFHYLL-UHFFFAOYSA-N
CSID:579484, http://www.chemspider.com/Chemical-Structure.579484.html (accessed 15:41, Jun 16, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.53 (Adapted Stein & Brown method) Melting Pt (deg C): 264.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-014 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 180.8 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.08 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 : 3.93E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.406E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -16.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3559 Biowin2 (Non-Linear Model) : 0.0428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9826 (months ) Biowin4 (Primary Survey Model) : 3.2837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0403 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9084 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): 4.91E-009 Pa (3.68E-011 mm Hg) Log Koa (Koawin est ): 18.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 611 Octanol/air (Koa) model: 5.81E+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 = 259.5134 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.675 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 : 2810 Log Koc: 3.449 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 = 0.517 (BCF = 3.287) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 3.93E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.906E+015 hours (1.211E+014 days) Half-Life from Model Lake : 3.17E+016 hours (1.321E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.53e-007 0.989 1000 Water 32.8 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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