Try beta.chemspider
1-(2-Ethoxyphenyl)-5,5-bis[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CCOc1ccccc1N2C(=O)C(C(=O)NC2=O)(CCc3ccncc3)CCc4ccncc4
InChI=1S/C26H26N4O4/c1-2-34-22-6-4-3-5-21(22)30-24(32)26(23(31)29-25(30)33,13-7-19-9-15-27-16-10-19)14-8-20-11-17-28-18-12-20/h3-6,9-12,15-18H,2,7-8,13-14H2,1H3,(H,29,31,33)
UCYNFHPNROQCAA-UHFFFAOYSA-N
CSID:2191823, http://www.chemspider.com/Chemical-Structure.2191823.html (accessed 15:40, Jun 16, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 773.79 (Adapted Stein & Brown method) Melting Pt (deg C): 340.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-019 (Modified Grain method) Subcooled liquid VP: 1.7E-015 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): 88.2 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.996E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -19.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2774 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3376 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9353 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3202 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5717 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): 2.27E-013 Pa (1.7E-015 mm Hg) Log Koa (Koawin est ): 22.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+007 Octanol/air (Koa) model: 2.92E+009 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 = 31.5198 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.072 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 : 2.866E+005 Log Koc: 5.457 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 = 1.531 (BCF = 33.93) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.63E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.691E+017 hours (3.205E+016 days) Half-Life from Model Lake : 8.391E+018 hours (3.496E+017 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 5.61e-006 8.14 1000 Water 7.57 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.166 3.89e+004 0 Persistence Time: 6.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight