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(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-nitrobenzoate
[O-][N+](=O)c1cc(c(Cl)cc1)C(=O)OCc3cc(Cl)cc2c3OCOC2
InChI=1S/C16H11Cl2NO6/c17-11-3-9-6-23-8-25-15(9)10(4-11)7-24-16(20)13-5-12(19(21)22)1-2-14(13)18/h1-5H,6-8H2
QPWLOVXVDFVENY-UHFFFAOYSA-N
CSID:5805455, http://www.chemspider.com/Chemical-Structure.5805455.html (accessed 02:31, Jul 4, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.17 (Adapted Stein & Brown method) Melting Pt (deg C): 199.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 0.27 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-012 atm-m3/mole Group Method: 2.74E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.707E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -10.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1465 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8408 (months ) Biowin4 (Primary Survey Model) : 3.1507 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1162 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7017 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): 1.84E-005 Pa (1.38E-007 mm Hg) Log Koa (Koawin est ): 14.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.163 Octanol/air (Koa) model: 100 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.855 Mackay model : 0.929 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9915 E-12 cm3/molecule-sec Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.134 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1351 Log Koc: 3.131 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.528E+000 L/mol-sec Kb Half-Life at pH 8: 1.772 days Kb Half-Life at pH 7: 17.717 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.692 (BCF = 492.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.74E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.188E+007 hours (1.745E+006 days) Half-Life from Model Lake : 4.569E+008 hours (1.904E+007 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00116 14.3 1000 Water 7.88 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.3 1.3e+004 0 Persistence Time: 3.04e+003 hr
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