Try beta.chemspider
N-[2-(1,3-Benzodioxol-5-yl)-2-(4-morpholinyl)ethyl]-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]ethanediamide
c1cc2c(cc1C(CNC(=O)C(=O)NCCCN3CCCC3=O)N4CCOCC4)OCO2
InChI=1S/C22H30N4O6/c27-20-3-1-7-26(20)8-2-6-23-21(28)22(29)24-14-17(25-9-11-30-12-10-25)16-4-5-18-19(13-16)32-15-31-18/h4-5,13,17H,1-3,6-12,14-15H2,(H,23,28)(H,24,29)
ABRXFTPCUQCVKN-UHFFFAOYSA-N
CSID:18430787, http://www.chemspider.com/Chemical-Structure.18430787.html (accessed 01:44, May 14, 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) = -0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.27 (Adapted Stein & Brown method) Melting Pt (deg C): 309.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-017 (Modified Grain method) Subcooled liquid VP: 1E-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): 192 log Kow used: -0.47 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.958E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.47 (KowWin est) Log Kaw used: -23.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8766 Biowin2 (Non-Linear Model) : 0.9731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6701 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4411 Biowin6 (MITI Non-Linear Model): 0.1449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9530 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): 1.33E-011 Pa (1E-013 mm Hg) Log Koa (Koawin est ): 23.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+005 Octanol/air (Koa) model: 8.3E+010 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 = 257.3060 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.930 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 : 197 Log Koc: 2.295 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: -0.47 (estimated) Volatilization from Water: Henry LC: 2.45E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.05E+022 hours (2.104E+021 days) Half-Life from Model Lake : 5.509E+023 hours (2.295E+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 4.72e-012 0.998 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
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