Try beta.chemspider
(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-dichlorobenzoate
c1cc(c(c(c1)Cl)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-])Cl
InChI=1S/C16H11Cl2NO6/c17-12-2-1-3-13(18)14(12)16(20)24-7-10-5-11(19(21)22)4-9-6-23-8-25-15(9)10/h1-5H,6-8H2
JYWKOXIWHNOPLQ-UHFFFAOYSA-N
CSID:1961962, http://www.chemspider.com/Chemical-Structure.1961962.html (accessed 02:27, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.77 (Adapted Stein & Brown method) Melting Pt (deg C): 197.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-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): 3.007 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.875E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -8.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3207 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0599 (months ) Biowin4 (Primary Survey Model) : 3.1723 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0541 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9585 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 ): 11.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 0.128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.812 Mackay model : 0.905 Octanol/air (Koa) model: 0.911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.2954 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.437 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.129990 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.643 Min 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 : 200.2 Log Koc: 2.301 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.749 (BCF = 56.04) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 7.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.612E+007 hours (6.716E+005 days) Half-Life from Model Lake : 1.758E+008 hours (7.326E+006 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.136 1000 Water 12 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.465 1.3e+004 0 Persistence Time: 2.13e+003 hr
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