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2-[Cyclohexyl(ethyl)amino]-2-oxoethyl 2-(4-morpholinyl)-5-nitrobenzoate
CCN(C1CCCCC1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3
InChI=1S/C21H29N3O6/c1-2-23(16-6-4-3-5-7-16)20(25)15-30-21(26)18-14-17(24(27)28)8-9-19(18)22-10-12-29-13-11-22/h8-9,14,16H,2-7,10-13,15H2,1H3
RSZXSICAAHSRPQ-UHFFFAOYSA-N
CSID:5727379, http://www.chemspider.com/Chemical-Structure.5727379.html (accessed 10:59, May 10, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.12 (Adapted Stein & Brown method) Melting Pt (deg C): 231.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-011 (Modified Grain method) Subcooled liquid VP: 2.61E-009 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): 0.0856 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.019E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -14.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0745 Biowin2 (Non-Linear Model) : 0.0129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9251 (months ) Biowin4 (Primary Survey Model) : 3.2708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0225 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4607 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): 3.48E-007 Pa (2.61E-009 mm Hg) Log Koa (Koawin est ): 18.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62 Octanol/air (Koa) model: 1.73E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.9564 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.070 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 223.6 Log Koc: 2.349 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 = 2.945 (BCF = 880.6) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.413E+012 hours (2.672E+011 days) Half-Life from Model Lake : 6.995E+013 hours (2.915E+012 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 4.09e-007 2.14 1000 Water 7.08 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.24e+003 hr
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