Try beta.chemspider
2-[(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)amino]-2-oxoethyl 2-(diethylamino)-5-nitrobenzoate
CCN(CC)c1ccc(cc1C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)[N+](=O)[O-]
InChI=1S/C22H24N4O8/c1-3-25(4-2)17-7-6-15(26(30)31)12-16(17)21(28)34-13-20(27)24-22(29)23-14-5-8-18-19(11-14)33-10-9-32-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,23,24,27,29)
JYOOTYSOYRVPHC-UHFFFAOYSA-N
CSID:4019013, http://www.chemspider.com/Chemical-Structure.4019013.html (accessed 06:15, Jun 1, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.15 (Adapted Stein & Brown method) Melting Pt (deg C): 309.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-017 (Modified Grain method) Subcooled liquid VP: 1.01E-013 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): 0.006594 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.081E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -17.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4503 Biowin2 (Non-Linear Model) : 0.5360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7547 (months ) Biowin4 (Primary Survey Model) : 3.1529 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0062 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8187 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): 1.35E-011 Pa (1.01E-013 mm Hg) Log Koa (Koawin est ): 23.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+005 Octanol/air (Koa) model: 2.23E+011 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 = 233.8434 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 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 : 2057 Log Koc: 3.313 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.324E+000 L/mol-sec Kb Half-Life at pH 8: 2.414 days Kb Half-Life at pH 7: 24.137 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.999 (BCF = 9979) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 3.39E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.754E+016 hours (1.564E+015 days) Half-Life from Model Lake : 4.095E+017 hours (1.706E+016 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 1.83e-006 1.1 1000 Water 2.17 1.44e+003 1000 Soil 48.9 2.88e+003 1000 Sediment 49 1.3e+004 0 Persistence Time: 5.38e+003 hr
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