Try beta.chemspider
6,8-Diethyl-2-(hydroxymethyl)-2,3-dihydro-5H-[1,3]oxazolo[3,2-c]pyrimidine-5,7(6H)-dione
CCc1c(=O)n(c(=O)n2c1OC(C2)CO)CC
InChI=1S/C11H16N2O4/c1-3-8-9(15)12(4-2)11(16)13-5-7(6-14)17-10(8)13/h7,14H,3-6H2,1-2H3
PNUCWCIWAWYCDY-UHFFFAOYSA-N
CSID:168382, http://www.chemspider.com/Chemical-Structure.168382.html (accessed 02:29, Apr 25, 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) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.29 (Adapted Stein & Brown method) Melting Pt (deg C): 185.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 6126 log Kow used: -0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -11.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4445 Biowin2 (Non-Linear Model) : 0.0621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8195 (weeks ) Biowin4 (Primary Survey Model) : 3.6208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3412 Biowin6 (MITI Non-Linear Model): 0.1112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5499 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 10.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 0.0218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.635 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7617 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.302 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (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: -0.78 (estimated) Volatilization from Water: Henry LC: 4.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.981E+010 hours (8.256E+008 days) Half-Life from Model Lake : 2.162E+011 hours (9.007E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000108 2.36 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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