Try beta.chemspider
Methyl 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-6-fluorobenzoate
COc1cc(nc(n1)Oc2cccc(c2C(=O)OC)F)OC
InChI=1S/C14H13FN2O5/c1-19-10-7-11(20-2)17-14(16-10)22-9-6-4-5-8(15)12(9)13(18)21-3/h4-7H,1-3H3
XXCZQQJEXYGZPO-UHFFFAOYSA-N
CSID:2826825, http://www.chemspider.com/Chemical-Structure.2826825.html (accessed 10:23, Jun 9, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.59 (Adapted Stein & Brown method) Melting Pt (deg C): 156.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-007 (Modified Grain method) Subcooled liquid VP: 1.66E-005 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): 128 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4722.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -7.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3607 Biowin2 (Non-Linear Model) : 0.2542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0768 (months ) Biowin4 (Primary Survey Model) : 3.8768 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7760 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9215 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): 0.00221 Pa (1.66E-005 mm Hg) Log Koa (Koawin est ): 9.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.000861 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0467 Mackay model : 0.0978 Octanol/air (Koa) model: 0.0644 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3341 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 490.5 Log Koc: 2.691 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 = 1.043 (BCF = 11.05) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 1.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.094E+005 hours (3.373E+004 days) Half-Life from Model Lake : 8.83E+006 hours (3.679E+005 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.00812 4.48 1000 Water 18.4 1.44e+003 1000 Soil 81.5 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.07e+003 hr
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