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2-(2,6-Dimethyltetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl 4-nitrobenzoate
CC1OCC2C(O1)C(OC(O2)C)C(COC(=O)c3ccc(cc3)[N+](=O)[O-])O
InChI=1S/C17H21NO9/c1-9-23-8-14-16(26-9)15(27-10(2)25-14)13(19)7-24-17(20)11-3-5-12(6-4-11)18(21)22/h3-6,9-10,13-16,19H,7-8H2,1-2H3
BKQYYZWGNBUUMD-UHFFFAOYSA-N
CSID:257275, http://www.chemspider.com/Chemical-Structure.257275.html (accessed 19:22, May 21, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.76 (Adapted Stein & Brown method) Melting Pt (deg C): 205.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-012 (Modified Grain method) Subcooled liquid VP: 5.07E-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): 686.7 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-019 atm-m3/mole Group Method: 1.28E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.518E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -16.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7965 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4479 (weeks-months) Biowin4 (Primary Survey Model) : 3.5057 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0092 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7059 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): 6.76E-008 Pa (5.07E-010 mm Hg) Log Koa (Koawin est ): 17.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.4 Octanol/air (Koa) model: 4.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5599 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.466 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 : 1.641E+000 L/mol-sec Kb Half-Life at pH 8: 4.890 days Kb Half-Life at pH 7: 48.897 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.42 (estimated) Volatilization from Water: Henry LC: 3.78E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.033E+015 hours (1.264E+014 days) Half-Life from Model Lake : 3.308E+016 hours (1.378E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.23e-008 2.93 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 996 hr
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