Try beta.chemspider
Methyl 1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Cn1c2c(cc([nH]2)C(=O)OC)c(=O)n(c1=O)C
InChI=1S/C10H11N3O4/c1-12-7-5(8(14)13(2)10(12)16)4-6(11-7)9(15)17-3/h4,11H,1-3H3
YIVKAWYINYLRMS-UHFFFAOYSA-N
CSID:10386361, http://www.chemspider.com/Chemical-Structure.10386361.html (accessed 10:58, May 4, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.65 (Adapted Stein & Brown method) Melting Pt (deg C): 186.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-008 (Modified Grain method) Subcooled liquid VP: 7.06E-007 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): 809.7 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5948.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.628E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -11.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8088 Biowin2 (Non-Linear Model) : 0.9763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8152 (weeks ) Biowin4 (Primary Survey Model) : 3.7345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3596 Biowin6 (MITI Non-Linear Model): 0.1547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6738 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): 9.41E-005 Pa (7.06E-007 mm Hg) Log Koa (Koawin est ): 12.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0319 Octanol/air (Koa) model: 0.419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.535 Mackay model : 0.718 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6973 E-12 cm3/molecule-sec Half-Life = 1.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.627 (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]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.26 (estimated) Volatilization from Water: Henry LC: 2.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.455E+010 hours (1.44E+009 days) Half-Life from Model Lake : 3.769E+011 hours (1.57E+010 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 1.56e-006 33.4 1000 Water 38.1 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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