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2-Isopropyl-5-methylcyclohexyl 2-(4-nitrophenyl)-2-oxoethyl succinate
CC1CCC(C(C1)OC(=O)CCC(=O)OCC(=O)c2ccc(cc2)[N+](=O)[O-])C(C)C
InChI=1S/C22H29NO7/c1-14(2)18-9-4-15(3)12-20(18)30-22(26)11-10-21(25)29-13-19(24)16-5-7-17(8-6-16)23(27)28/h5-8,14-15,18,20H,4,9-13H2,1-3H3
XWUWJQFHHRAQMX-UHFFFAOYSA-N
CSID:2157546, http://www.chemspider.com/Chemical-Structure.2157546.html (accessed 09:28, May 26, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.52 (Adapted Stein & Brown method) Melting Pt (deg C): 188.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-007 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): 0.04356 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-011 atm-m3/mole Group Method: 2.45E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.484E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -9.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5980 Biowin2 (Non-Linear Model) : 0.9046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3605 (weeks-months) Biowin4 (Primary Survey Model) : 3.5699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3100 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3762 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-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 14.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 62.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3567 E-12 cm3/molecule-sec Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.305 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4564 Log Koc: 3.659 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.492E-001 L/mol-sec Kb Half-Life at pH 8: 10.707 days Kb Half-Life at pH 7: 107.073 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.369 (BCF = 234.1) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034E+008 hours (4.307E+006 days) Half-Life from Model Lake : 1.128E+009 hours (4.699E+007 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.000824 12.6 1000 Water 7.74 900 1000 Soil 71.2 1.8e+003 1000 Sediment 21 8.1e+003 0 Persistence Time: 2.3e+003 hr
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