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5-Acetyl-2-ethoxybenzyl methyl 5-nitroisophthalate
CCOc1ccc(cc1COC(=O)c2cc(cc(c2)[N+](=O)[O-])C(=O)OC)C(=O)C
InChI=1S/C20H19NO8/c1-4-28-18-6-5-13(12(2)22)7-16(18)11-29-20(24)15-8-14(19(23)27-3)9-17(10-15)21(25)26/h5-10H,4,11H2,1-3H3
UVZVBGAZACLSNJ-UHFFFAOYSA-N
CSID:1566267, http://www.chemspider.com/Chemical-Structure.1566267.html (accessed 10:14, May 19, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.44 (Adapted Stein & Brown method) Melting Pt (deg C): 200.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-010 (Modified Grain method) Subcooled liquid VP: 5.07E-008 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): 1.408 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: 1.47E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.656E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7385 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3424 (weeks-months) Biowin4 (Primary Survey Model) : 3.6731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3752 Biowin6 (MITI Non-Linear Model): 0.0345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0408 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-006 Pa (5.07E-008 mm Hg) Log Koa (Koawin est ): 15.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.444 Octanol/air (Koa) model: 1.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8784 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.026 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 630.6 Log Koc: 2.800 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.271E+001 L/mol-sec Kb Half-Life at pH 8: 8.478 hours Kb Half-Life at pH 7: 3.533 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.110 (BCF = 12.88) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 1.47E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.979E+010 hours (3.325E+009 days) Half-Life from Model Lake : 8.705E+011 hours (3.627E+010 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 2.65e-006 8.05 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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