Try beta.chemspider
(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzylsulfamoyl)benzoate
c1ccc(cc1)CNS(=O)(=O)c2cccc(c2)C(=O)OCc3cc(cc4c3OCOC4)[N+](=O)[O-]
InChI=1S/C23H20N2O8S/c26-23(32-14-19-10-20(25(27)28)9-18-13-31-15-33-22(18)19)17-7-4-8-21(11-17)34(29,30)24-12-16-5-2-1-3-6-16/h1-11,24H,12-15H2
YIXDLIYWZYRBLD-UHFFFAOYSA-N
CSID:1959229, http://www.chemspider.com/Chemical-Structure.1959229.html (accessed 10:04, May 29, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.03 (Adapted Stein & Brown method) Melting Pt (deg C): 272.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-014 (Modified Grain method) Subcooled liquid VP: 1.28E-011 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): 1.022 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.114 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 : 1.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.491E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -13.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1244 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2734 (weeks-months) Biowin4 (Primary Survey Model) : 3.3631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2630 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5157 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): 1.71E-009 Pa (1.28E-011 mm Hg) Log Koa (Koawin est ): 16.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+003 Octanol/air (Koa) model: 3.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.6496 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.279 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3949 Log Koc: 3.597 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.276E+000 L/mol-sec Kb Half-Life at pH 8: 6.289 days Kb Half-Life at pH 7: 62.890 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.603 (BCF = 40.12) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.159E+011 hours (2.983E+010 days) Half-Life from Model Lake : 7.81E+012 hours (3.254E+011 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.00142 0.135 1000 Water 14.4 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.321 8.1e+003 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight