Try beta.chemspider
N-(1,3-Benzodioxol-5-yl)-2-{1-[(4-benzyl-1-piperazinyl)acetyl]-3-oxo-2-piperazinyl}acetamide
c1ccc(cc1)CN2CCN(CC2)CC(=O)N3CCNC(=O)C3CC(=O)Nc4ccc5c(c4)OCO5
InChI=1S/C26H31N5O5/c32-24(28-20-6-7-22-23(14-20)36-18-35-22)15-21-26(34)27-8-9-31(21)25(33)17-30-12-10-29(11-13-30)16-19-4-2-1-3-5-19/h1-7,14,21H,8-13,15-18H2,(H,27,34)(H,28,32)
IZYRKRGBBYZPFT-UHFFFAOYSA-N
CSID:12903823, http://www.chemspider.com/Chemical-Structure.12903823.html (accessed 04:24, 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) = -0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 763.81 (Adapted Stein & Brown method) Melting Pt (deg C): 335.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-019 (Modified Grain method) Subcooled liquid VP: 3.17E-015 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): 99.24 log Kow used: -0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.151E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.48 (KowWin est) Log Kaw used: -24.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1244 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3420 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1039 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9625 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): 4.23E-013 Pa (3.17E-015 mm Hg) Log Koa (Koawin est ): 24.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E+006 Octanol/air (Koa) model: 2.65E+011 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 = 371.3389 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.739 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 : 1.412E+005 Log Koc: 5.150 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: -0.48 (estimated) Volatilization from Water: Henry LC: 7.51E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.732E+023 hours (7.217E+021 days) Half-Life from Model Lake : 1.889E+024 hours (7.873E+022 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 5.46e-011 0.691 1000 Water 53.7 4.32e+003 1000 Soil 46.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight