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Methyl 2-{[4-(cyclohexylcarbamoyl)-1-piperidinyl]sulfonyl}benzoate
COC(=O)c1ccccc1S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCC3
InChI=1S/C20H28N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-15(12-14-22)19(23)21-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23)
LJHUZUIRIALEIY-UHFFFAOYSA-N
CSID:4008783, http://www.chemspider.com/Chemical-Structure.4008783.html (accessed 08:21, Apr 28, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.45 (Adapted Stein & Brown method) Melting Pt (deg C): 248.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.85E-010 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): 3.006 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 274.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.878E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -12.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9374 Biowin2 (Non-Linear Model) : 0.9816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3824 (weeks-months) Biowin4 (Primary Survey Model) : 3.6927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2029 Biowin6 (MITI Non-Linear Model): 0.0275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0225 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): 3.8E-008 Pa (2.85E-010 mm Hg) Log Koa (Koawin est ): 15.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.9 Octanol/air (Koa) model: 2.11E+003 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 = 57.4805 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.233 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 : 4718 Log Koc: 3.674 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.965 (BCF = 92.15) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 8.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.443E+011 hours (6.013E+009 days) Half-Life from Model Lake : 1.574E+012 hours (6.56E+010 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.000319 4.47 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.77 8.1e+003 0 Persistence Time: 1.83e+003 hr
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