Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-methyl-1-piperidinyl)-4-oxo-4,5-dihydro-1H-imidazol-5-yl]acetamide
CC1CCN(CC1)C2=NC(C(=O)N2)CC(=O)Nc3ccc4c(c3)OCCO4
InChI=1S/C19H24N4O4/c1-12-4-6-23(7-5-12)19-21-14(18(25)22-19)11-17(24)20-13-2-3-15-16(10-13)27-9-8-26-15/h2-3,10,12,14H,4-9,11H2,1H3,(H,20,24)(H,21,22,25)
PLIHAHVZWFKITQ-UHFFFAOYSA-N
CSID:11757122, http://www.chemspider.com/Chemical-Structure.11757122.html (accessed 08:22, Apr 26, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.06 (Adapted Stein & Brown method) Melting Pt (deg C): 298.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-016 (Modified Grain method) Subcooled liquid VP: 4.45E-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): 41.46 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3360.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.681E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -16.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2544 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1515 (months ) Biowin4 (Primary Survey Model) : 3.8755 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4656 Biowin6 (MITI Non-Linear Model): 0.1372 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9247 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): 5.93E-011 Pa (4.45E-013 mm Hg) Log Koa (Koawin est ): 18.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+004 Octanol/air (Koa) model: 7.45E+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 = 237.6271 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 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 : 2490 Log Koc: 3.396 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 = 1.138 (BCF = 13.73) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.98E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.707E+014 hours (2.378E+013 days) Half-Life from Model Lake : 6.225E+015 hours (2.594E+014 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 5.31e-005 1.08 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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