Try beta.chemspider
(6-Nitro-4H-1,3-benzodioxin-8-yl)methyl N-(3,4-diethoxybenzoyl)glycinate
CCOc1ccc(cc1OCC)C(=O)NCC(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]
InChI=1S/C22H24N2O9/c1-3-30-18-6-5-14(9-19(18)31-4-2)22(26)23-10-20(25)32-12-16-8-17(24(27)28)7-15-11-29-13-33-21(15)16/h5-9H,3-4,10-13H2,1-2H3,(H,23,26)
NGMSZWHJRIFNGX-UHFFFAOYSA-N
CSID:2899806, http://www.chemspider.com/Chemical-Structure.2899806.html (accessed 01:52, Apr 27, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.74 (Adapted Stein & Brown method) Melting Pt (deg C): 270.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-014 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 2.789 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.125E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -17.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6560 Biowin2 (Non-Linear Model) : 0.9828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9150 (months ) Biowin4 (Primary Survey Model) : 3.7311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3107 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1902 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): 2.21E-009 Pa (1.66E-011 mm Hg) Log Koa (Koawin est ): 19.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 2.39E+007 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 = 47.5108 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.702 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1880 Log Koc: 3.274 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.013E-001 L/mol-sec Kb Half-Life at pH 8: 11.439 days Kb Half-Life at pH 7: 114.388 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.348 (BCF = 22.3) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 1.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+016 hours (4.552E+014 days) Half-Life from Model Lake : 1.192E+017 hours (4.966E+015 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 6.4e-008 5.4 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.49e+003 hr
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