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Dimethyl 2-(3-nitrophenyl)-4-oxo-1,1-cyclohexanedicarboxylate
COC(=O)C1(CCC(=O)CC1c2cccc(c2)[N+](=O)[O-])C(=O)OC
InChI=1S/C16H17NO7/c1-23-14(19)16(15(20)24-2)7-6-12(18)9-13(16)10-4-3-5-11(8-10)17(21)22/h3-5,8,13H,6-7,9H2,1-2H3
FDKRHTPAJMMPHI-UHFFFAOYSA-N
CSID:4098739, http://www.chemspider.com/Chemical-Structure.4098739.html (accessed 08:28, Jun 3, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.20 (Adapted Stein & Brown method) Melting Pt (deg C): 156.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 2.39E-006 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): 147.4 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 423.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.173E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -11.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5088 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2595 (weeks-months) Biowin4 (Primary Survey Model) : 3.4693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4829 Biowin6 (MITI Non-Linear Model): 0.1255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7427 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): 0.000319 Pa (2.39E-006 mm Hg) Log Koa (Koawin est ): 12.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00941 Octanol/air (Koa) model: 2.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.254 Mackay model : 0.43 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3492 E-12 cm3/molecule-sec Half-Life = 0.654 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.851 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147 Log Koc: 2.167 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.754E-006 L/mol-sec Kb Half-Life at pH 8: 7973.738 years Kb Half-Life at pH 7: 7.974E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.492 (BCF = 3.104) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 9.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+010 hours (4.84E+008 days) Half-Life from Model Lake : 1.267E+011 hours (5.28E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.48e-006 15.7 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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