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2-(4-Nitrophenoxy)ethyl [3-(3-methylbutoxy)phenoxy]acetate
CC(C)CCOc1cccc(c1)OCC(=O)OCCOc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C21H25NO7/c1-16(2)10-11-26-19-4-3-5-20(14-19)29-15-21(23)28-13-12-27-18-8-6-17(7-9-18)22(24)25/h3-9,14,16H,10-13,15H2,1-2H3
PYYVGUXRKNWSOW-UHFFFAOYSA-N
CSID:2512294, http://www.chemspider.com/Chemical-Structure.2512294.html (accessed 18:59, Aug 5, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.10 (Adapted Stein & Brown method) Melting Pt (deg C): 206.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-010 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 0.04877 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-011 atm-m3/mole Group Method: 1.73E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.087E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -9.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8204 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1039 (months ) Biowin4 (Primary Survey Model) : 3.6176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5167 Biowin6 (MITI Non-Linear Model): 0.1128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3694 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): 8.2E-006 Pa (6.15E-008 mm Hg) Log Koa (Koawin est ): 14.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.366 Octanol/air (Koa) model: 37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.3615 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.402E+004 Log Koc: 4.806 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.160E+000 L/mol-sec Kb Half-Life at pH 8: 21.018 hours Kb Half-Life at pH 7: 8.758 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.255 (BCF = 1799) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.25E+007 hours (2.187E+006 days) Half-Life from Model Lake : 5.727E+008 hours (2.386E+007 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.00158 1.14 1000 Water 5.75 1.44e+003 1000 Soil 70.5 2.88e+003 1000 Sediment 23.7 1.3e+004 0 Persistence Time: 3.55e+003 hr
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