Try beta.chemspider
2-{4-[2-(1-Azepanyl)-2-oxoethyl]-1-piperazinyl}-N-(1,3-benzodioxol-5-ylcarbamoyl)acetamide
c1cc2c(cc1NC(=O)NC(=O)CN3CCN(CC3)CC(=O)N4CCCCCC4)OCO2
InChI=1S/C22H31N5O5/c28-20(24-22(30)23-17-5-6-18-19(13-17)32-16-31-18)14-25-9-11-26(12-10-25)15-21(29)27-7-3-1-2-4-8-27/h5-6,13H,1-4,7-12,14-16H2,(H2,23,24,28,30)
PRWOXAOZVKIESQ-UHFFFAOYSA-N
CSID:10931777, http://www.chemspider.com/Chemical-Structure.10931777.html (accessed 19:27, 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) = -0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.60 (Adapted Stein & Brown method) Melting Pt (deg C): 298.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-016 (Modified Grain method) Subcooled liquid VP: 4.31E-013 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): 245 log Kow used: -0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.113E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.59 (KowWin est) Log Kaw used: -21.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1191 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5818 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1221 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5152 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): 5.75E-011 Pa (4.31E-013 mm Hg) Log Koa (Koawin est ): 21.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+004 Octanol/air (Koa) model: 4.93E+008 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 = 221.0257 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 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 : 392.9 Log Koc: 2.594 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: -0.59 (estimated) Volatilization from Water: Henry LC: 3.13E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+020 hours (1.647E+019 days) Half-Life from Model Lake : 4.312E+021 hours (1.797E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.31e-010 1.16 1000 Water 53.7 4.32e+003 1000 Soil 46.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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