Try beta.chemspider
2,4-Dimethoxy-5-pyrimidinecarbaldehyde
COc1c(cnc(n1)OC)C=O
InChI=1S/C7H8N2O3/c1-11-6-5(4-10)3-8-7(9-6)12-2/h3-4H,1-2H3
AJTAWJHBACJZAL-UHFFFAOYSA-N
CSID:519652, http://www.chemspider.com/Chemical-Structure.519652.html (accessed 06:54, May 13, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.88 (Adapted Stein & Brown method) Melting Pt (deg C): 78.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00238 (Modified Grain method) Subcooled liquid VP: 0.00772 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): 6291 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1181e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.370E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -7.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2159 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7337 (weeks-months) Biowin4 (Primary Survey Model) : 3.9560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0228 Biowin6 (MITI Non-Linear Model): 0.9616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0601 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): 1.03 Pa (0.00772 mm Hg) Log Koa (Koawin est ): 8.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-006 Octanol/air (Koa) model: 4.19E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000105 Mackay model : 0.000233 Octanol/air (Koa) model: 0.00334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6245 E-12 cm3/molecule-sec Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000169 (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 = 0.201 (BCF = 1.587) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 2.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.581E+005 hours (1.492E+004 days) Half-Life from Model Lake : 3.907E+006 hours (1.628E+005 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0259 13.8 1000 Water 38.7 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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