5-[Bis(2-hydroxyethyl)amino]-2,4(1H,3H)-pyrimidinedione
c1c(c(=O)[nH]c(=O)[nH]1)N(CCO)CCO
InChI=1S/C8H13N3O4/c12-3-1-11(2-4-13)6-5-9-8(15)10-7(6)14/h5,12-13H,1-4H2,(H2,9,10,14,15)
XMRSNGNINZMZSS-UHFFFAOYSA-N
CSID:211016, http://www.chemspider.com/Chemical-Structure.211016.html (accessed 23:11, Apr 19, 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) = -2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.79 (Adapted Stein & Brown method) Melting Pt (deg C): 217.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-013 (Modified Grain method) Subcooled liquid VP: 2.73E-011 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): 1.987e+005 log Kow used: -2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 4.23E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.40 (KowWin est) Log Kaw used: -15.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7573 Biowin2 (Non-Linear Model) : 0.4914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7887 (weeks ) Biowin4 (Primary Survey Model) : 3.5081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5132 Biowin6 (MITI Non-Linear Model): 0.3160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0572 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.64E-009 Pa (2.73E-011 mm Hg) Log Koa (Koawin est ): 13.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 824 Octanol/air (Koa) model: 5.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.6392 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.181 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: -2.40 (estimated) Volatilization from Water: Henry LC: 4.23E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+014 hours (8.46E+012 days) Half-Life from Model Lake : 2.215E+015 hours (9.23E+013 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 4.65e-006 2.33 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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