Try beta.chemspider
[4-(2,4-Diethoxybenzoyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone
CCOc1ccc(c(c1)OCC)C(=O)N2CCN(CC2)C(=O)C3CCCO3
InChI=1S/C20H28N2O5/c1-3-25-15-7-8-16(18(14-15)26-4-2)19(23)21-9-11-22(12-10-21)20(24)17-6-5-13-27-17/h7-8,14,17H,3-6,9-13H2,1-2H3
RZJGACDOQAMBSR-UHFFFAOYSA-N
CSID:12723786, http://www.chemspider.com/Chemical-Structure.12723786.html (accessed 23:13, Jun 3, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.73 (Adapted Stein & Brown method) Melting Pt (deg C): 217.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method) Subcooled liquid VP: 1.56E-008 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): 246.2 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1579.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.797E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -13.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9051 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1339 (months ) Biowin4 (Primary Survey Model) : 3.8600 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5122 Biowin6 (MITI Non-Linear Model): 0.2231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3950 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): 2.08E-006 Pa (1.56E-008 mm Hg) Log Koa (Koawin est ): 15.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44 Octanol/air (Koa) model: 468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.1000 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.692 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 353.8 Log Koc: 2.549 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 = 0.418 (BCF = 2.617) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 3.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.138E+012 hours (1.308E+011 days) Half-Life from Model Lake : 3.423E+013 hours (1.426E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.78e-007 0.923 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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