Try beta.chemspider
1-{N-[(4-Ethoxyphenyl)sulfonyl]-N-(4-fluorophenyl)glycyl}-4-piperidinecarboxamide
CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCC(CC2)C(=O)N)c3ccc(cc3)F
InChI=1S/C22H26FN3O5S/c1-2-31-19-7-9-20(10-8-19)32(29,30)26(18-5-3-17(23)4-6-18)15-21(27)25-13-11-16(12-14-25)22(24)28/h3-10,16H,2,11-15H2,1H3,(H2,24,28)
KZCZWCGTVVHBTR-UHFFFAOYSA-N
CSID:2253454, http://www.chemspider.com/Chemical-Structure.2253454.html (accessed 04:58, Jun 1, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.22 (Adapted Stein & Brown method) Melting Pt (deg C): 282.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-015 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 27.66 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -13.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2691 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6014 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0554 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3533 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): 5E-010 Pa (3.75E-012 mm Hg) Log Koa (Koawin est ): 15.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E+003 Octanol/air (Koa) model: 321 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 = 59.0589 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.173 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 : 2.51E+004 Log Koc: 4.400 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.784 (BCF = 6.079) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.928E+011 hours (3.303E+010 days) Half-Life from Model Lake : 8.649E+012 hours (3.604E+011 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.00355 4.35 1000 Water 25.5 4.32e+003 1000 Soil 74.4 8.64e+003 1000 Sediment 0.0952 3.89e+004 0 Persistence Time: 2.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight