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Ethyl 4-({4-[(cyclohexylmethyl)carbamoyl]-1-piperidinyl}sulfonyl)benzoate
CCOC(=O)c1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCC3CCCCC3
InChI=1S/C22H32N2O5S/c1-2-29-22(26)19-8-10-20(11-9-19)30(27,28)24-14-12-18(13-15-24)21(25)23-16-17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3,(H,23,25)
AEXMFNJUMIYYOG-UHFFFAOYSA-N
CSID:3981654, http://www.chemspider.com/Chemical-Structure.3981654.html (accessed 15:49, Jun 14, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.66 (Adapted Stein & Brown method) Melting Pt (deg C): 259.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-013 (Modified Grain method) Subcooled liquid VP: 7.09E-011 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): 0.291 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.810E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -12.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9240 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3204 (weeks-months) Biowin4 (Primary Survey Model) : 3.6523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2183 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9705 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): 9.45E-009 Pa (7.09E-011 mm Hg) Log Koa (Koawin est ): 16.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 317 Octanol/air (Koa) model: 1.14E+004 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 = 55.2120 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.325 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 : 7.84E+004 Log Koc: 4.894 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.750E-001 L/mol-sec Kb Half-Life at pH 8: 9.168 days Kb Half-Life at pH 7: 91.682 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.721 (BCF = 525.8) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.437E+010 hours (3.515E+009 days) Half-Life from Model Lake : 9.204E+011 hours (3.835E+010 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0022 4.65 1000 Water 10.2 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.69 8.1e+003 0 Persistence Time: 1.96e+003 hr
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