Try beta.chemspider
2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl 2-furoate
c1cc(oc1)C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3
InChI=1S/C15H13NO6/c17-14(9-22-15(18)12-2-1-5-19-12)16-10-3-4-11-13(8-10)21-7-6-20-11/h1-5,8H,6-7,9H2,(H,16,17)
NFYXUSIUIMFPPX-UHFFFAOYSA-N
CSID:2269493, http://www.chemspider.com/Chemical-Structure.2269493.html (accessed 20:43, Apr 29, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.79 (Adapted Stein & Brown method) Melting Pt (deg C): 197.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-009 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 364 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 712.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.168E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2513 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4987 (weeks-months) Biowin4 (Primary Survey Model) : 3.9988 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8089 Biowin6 (MITI Non-Linear Model): 0.7976 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0095 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): 2.51E-005 Pa (1.88E-007 mm Hg) Log Koa (Koawin est ): 13.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.812 Mackay model : 0.905 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.6801 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.875 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 138.1 Log Koc: 2.140 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.432E-001 L/mol-sec Kb Half-Life at pH 8: 32.982 days Kb Half-Life at pH 7: 329.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.660 (BCF = 4.575) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 3.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.216E+010 hours (1.34E+009 days) Half-Life from Model Lake : 3.509E+011 hours (1.462E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.38e-006 1.75 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight