Try beta.chemspider
3-Hydroxy-1-{4-[4-(5-hydroxy-2-pyrimidinyl)-1-piperazinyl]butyl}-4,4-dimethyl-2,6-piperidinedione
O=C1N(C(=O)C(O)C(C)(C)C1)CCCCN3CCN(c2ncc(O)cn2)CC3
InChI=1S/C19H29N5O4/c1-19(2)11-15(26)24(17(28)16(19)27)6-4-3-5-22-7-9-23(10-8-22)18-20-12-14(25)13-21-18/h12-13,16,25,27H,3-11H2,1-2H3
QQMVSPAEOUEOLJ-UHFFFAOYSA-N
CSID:8397549, http://www.chemspider.com/Chemical-Structure.8397549.html (accessed 23:58, May 17, 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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.51 (Adapted Stein & Brown method) Melting Pt (deg C): 269.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-017 (Modified Grain method) Subcooled liquid VP: 2.85E-014 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): 1051 log Kow used: -0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.847E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -15.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2413 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8287 (months ) Biowin4 (Primary Survey Model) : 2.7226 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0032 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2410 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): 3.8E-012 Pa (2.85E-014 mm Hg) Log Koa (Koawin est ): 14.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+005 Octanol/air (Koa) model: 220 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 = 156.1370 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 113.1 Log Koc: 2.053 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: -0.93 (estimated) Volatilization from Water: Henry LC: 3.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.609E+014 hours (1.504E+013 days) Half-Life from Model Lake : 3.937E+015 hours (1.64E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00215 1.64 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0964 1.3e+004 0 Persistence Time: 1.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight