Try beta.chemspider
5-Phenyl-5-(2-piperidinylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)CC3CCCCN3
InChI=1S/C16H19N3O3/c20-13-16(11-6-2-1-3-7-11,14(21)19-15(22)18-13)10-12-8-4-5-9-17-12/h1-3,6-7,12,17H,4-5,8-10H2,(H2,18,19,20,21,22)
UGZAKKMLMJITLL-UHFFFAOYSA-N
CSID:2312482, http://www.chemspider.com/Chemical-Structure.2312482.html (accessed 15:59, Apr 23, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.69 (Adapted Stein & Brown method) Melting Pt (deg C): 282.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-015 (Modified Grain method) Subcooled liquid VP: 3.43E-012 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): 506.1 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3842.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.753E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -15.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7021 Biowin2 (Non-Linear Model) : 0.4789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3676 (weeks-months) Biowin4 (Primary Survey Model) : 3.3077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0984 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0056 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): 4.57E-010 Pa (3.43E-012 mm Hg) Log Koa (Koawin est ): 17.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E+003 Octanol/air (Koa) model: 6.35E+004 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 = 115.9951 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 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 : 3023 Log Koc: 3.480 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 = 0.542 (BCF = 3.48) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 3.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.64E+014 hours (1.1E+013 days) Half-Life from Model Lake : 2.88E+015 hours (1.2E+014 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.25e-005 2.21 1000 Water 30.7 900 1000 Soil 69.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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