Try beta.chemspider
Methyl [4-({3-[(4-ethoxyphenyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamate
CCOc1ccc(cc1)NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc(cc3)NC(=O)OC
InChI=1S/C22H27N3O6S/c1-3-31-19-10-6-17(7-11-19)23-21(26)16-5-4-14-25(15-16)32(28,29)20-12-8-18(9-13-20)24-22(27)30-2/h6-13,16H,3-5,14-15H2,1-2H3,(H,23,26)(H,24,27)
YKGJGFBDJGVUBE-UHFFFAOYSA-N
CSID:2566789, http://www.chemspider.com/Chemical-Structure.2566789.html (accessed 15:44, May 6, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.77 (Adapted Stein & Brown method) Melting Pt (deg C): 279.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-015 (Modified Grain method) Subcooled liquid VP: 5.23E-012 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): 3.943 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.234E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -14.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9494 Biowin2 (Non-Linear Model) : 0.9171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0202 (months ) Biowin4 (Primary Survey Model) : 3.6580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1752 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8910 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): 6.97E-010 Pa (5.23E-012 mm Hg) Log Koa (Koawin est ): 17.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.3E+003 Octanol/air (Koa) model: 5.75E+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 = 79.8504 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.607 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 : 2.338E+004 Log Koc: 4.369 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.101E-003 L/mol-sec Kb Half-Life at pH 8: 19.952 years Kb Half-Life at pH 7: 199.523 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.558 (BCF = 36.15) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 8.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+013 hours (5.902E+011 days) Half-Life from Model Lake : 1.545E+014 hours (6.438E+012 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.000155 3.22 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight