Try beta.chemspider
2-{[(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]amino}-2-oxoethyl 3-chloro-4,5-dimethoxybenzoate
COc1cc(cc(c1OC)Cl)C(=O)OCC(=O)NC(=O)NCC2COc3ccccc3O2
InChI=1S/C21H21ClN2O8/c1-28-17-8-12(7-14(22)19(17)29-2)20(26)31-11-18(25)24-21(27)23-9-13-10-30-15-5-3-4-6-16(15)32-13/h3-8,13H,9-11H2,1-2H3,(H2,23,24,25,27)
XJJKXTNWVUZVOH-UHFFFAOYSA-N
CSID:11768782, http://www.chemspider.com/Chemical-Structure.11768782.html (accessed 05:15, Apr 25, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.03 (Adapted Stein & Brown method) Melting Pt (deg C): 291.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-015 (Modified Grain method) Subcooled liquid VP: 1.12E-012 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): 0.591 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.263E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -16.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0456 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8730 (months ) Biowin4 (Primary Survey Model) : 3.5492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6411 Biowin6 (MITI Non-Linear Model): 0.1610 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5574 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): 1.49E-010 Pa (1.12E-012 mm Hg) Log Koa (Koawin est ): 20.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+004 Octanol/air (Koa) model: 1.45E+008 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 = 55.9601 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.294 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 : 2.301E+004 Log Koc: 4.362 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.041E+000 L/mol-sec Kb Half-Life at pH 8: 7.703 days Kb Half-Life at pH 7: 77.034 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.282 (BCF = 191.5) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.07E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.112E+015 hours (1.713E+014 days) Half-Life from Model Lake : 4.486E+016 hours (1.869E+015 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 2.46e-006 4.59 1000 Water 8.66 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.88 1.3e+004 0 Persistence Time: 2.9e+003 hr
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