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1-[3,5-Bis(hydroxymethyl)phenyl]-2,4(1H,3H)-pyrimidinedione
O=C2\C=C/N(c1cc(cc(c1)CO)CO)C(=O)N2
InChI=1S/C12H12N2O4/c15-6-8-3-9(7-16)5-10(4-8)14-2-1-11(17)13-12(14)18/h1-5,15-16H,6-7H2,(H,13,17,18)
HANUZPVKKQXVFV-UHFFFAOYSA-N
CSID:9689099, http://www.chemspider.com/Chemical-Structure.9689099.html (accessed 14:33, Jun 29, 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) = -1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.38 (Adapted Stein & Brown method) Melting Pt (deg C): 240.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-015 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 1.469e+004 log Kow used: -1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.669e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.182E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.28 (KowWin est) Log Kaw used: -13.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9468 Biowin2 (Non-Linear Model) : 0.8480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9705 (weeks ) Biowin4 (Primary Survey Model) : 3.7485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2215 Biowin6 (MITI Non-Linear Model): 0.0784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6536 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): 9.29E-011 Pa (6.97E-013 mm Hg) Log Koa (Koawin est ): 12.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23E+004 Octanol/air (Koa) model: 0.434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2515 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 10 Log Koc: 1.000 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: -1.28 (estimated) Volatilization from Water: Henry LC: 7.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+012 hours (5.287E+010 days) Half-Life from Model Lake : 1.384E+013 hours (5.768E+011 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 0.0314 2.76 1000 Water 39.7 360 1000 Soil 60.2 720 1000 Sediment 0.0726 3.24e+003 0 Persistence Time: 549 hr
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