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5-Fluoro-2,4-dioxo-N-[(3,4,5-trimethoxycyclohexyl)methyl]-3,4-dihydro-1(2H)-pyrimidinecarboxamide
O=C2NC(=O)C(\F)=C/N2C(=O)NCC1CC(OC)C(OC)C(OC)C1
InChI=1S/C15H22FN3O6/c1-23-10-4-8(5-11(24-2)12(10)25-3)6-17-14(21)19-7-9(16)13(20)18-15(19)22/h7-8,10-12H,4-6H2,1-3H3,(H,17,21)(H,18,20,22)
ONGGRZQBQGGMHY-UHFFFAOYSA-N
CSID:8983695, http://www.chemspider.com/Chemical-Structure.8983695.html (accessed 14:51, Apr 26, 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) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.37 (Adapted Stein & Brown method) Melting Pt (deg C): 269.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-014 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 1328 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2237.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -18.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4656 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3790 (weeks-months) Biowin4 (Primary Survey Model) : 3.3001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1891 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3041 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): 2.71E-009 Pa (2.03E-011 mm Hg) Log Koa (Koawin est ): 19.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 3.67E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.1784 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.070000 E-17 cm3/molecule-sec Half-Life = 16.371 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: 0.72 (estimated) Volatilization from Water: Henry LC: 8.58E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+017 hours (5.39E+015 days) Half-Life from Model Lake : 1.411E+018 hours (5.88E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 9.43e-009 3.43 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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