Try beta.chemspider
({2-[4,5-Bis(methoxycarbonyl)-1H-imidazol-1-yl]ethoxy}methyl)phosphonic acid
COC(=O)c1c(n(cn1)CCOCP(=O)(O)O)C(=O)OC
InChI=1S/C10H15N2O8P/c1-18-9(13)7-8(10(14)19-2)12(5-11-7)3-4-20-6-21(15,16)17/h5H,3-4,6H2,1-2H3,(H2,15,16,17)
FEHMQWXEPBTLOC-UHFFFAOYSA-N
CSID:9984093, http://www.chemspider.com/Chemical-Structure.9984093.html (accessed 12:44, 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) = -1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 1.834e+005 log Kow used: -1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.401E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.53 (KowWin est) Log Kaw used: -18.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5951 Biowin2 (Non-Linear Model) : 0.9594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7589 (weeks ) Biowin4 (Primary Survey Model) : 3.8310 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5998 Biowin6 (MITI Non-Linear Model): 0.3674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7459 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 16.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 2.07E+004 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 = 20.4053 E-12 cm3/molecule-sec Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.290 Hrs Ozone Reaction: No Ozone Reaction Estimation 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]: Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec Kb Half-Life at pH 8: 100.335 days Kb Half-Life at pH 7: 2.747 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.53 (estimated) Volatilization from Water: Henry LC: 8.55E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+017 hours (5.122E+015 days) Half-Life from Model Lake : 1.341E+018 hours (5.587E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.77e-010 12.6 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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