Try beta.chemspider
N-{2-[(4-Fluorophenyl)sulfonyl]-2-(2-furyl)ethyl}-N'-[3-(4-morpholinyl)propyl]ethanediamide
c1cc(oc1)C(CNC(=O)C(=O)NCCCN2CCOCC2)S(=O)(=O)c3ccc(cc3)F
InChI=1S/C21H26FN3O6S/c22-16-4-6-17(7-5-16)32(28,29)19(18-3-1-12-31-18)15-24-21(27)20(26)23-8-2-9-25-10-13-30-14-11-25/h1,3-7,12,19H,2,8-11,13-15H2,(H,23,26)(H,24,27)
ZBGFNORBDNOSTJ-UHFFFAOYSA-N
CSID:20438464, http://www.chemspider.com/Chemical-Structure.20438464.html (accessed 01:13, Jul 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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.98 (Adapted Stein & Brown method) Melting Pt (deg C): 296.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.37E-016 (Modified Grain method) Subcooled liquid VP: 5.72E-013 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): 99.73 log Kow used: -0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.312E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -19.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4173 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3872 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1671 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6428 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): 7.63E-011 Pa (5.72E-013 mm Hg) Log Koa (Koawin est ): 19.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+004 Octanol/air (Koa) model: 3.17E+006 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 = 288.5558 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.688 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3301 Log Koc: 3.519 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 = 0.500 (BCF = 3.162) log Kow used: -0.29 (estimated) Volatilization from Water: Henry LC: 9.72E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+018 hours (5.427E+016 days) Half-Life from Model Lake : 1.421E+019 hours (5.92E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.01e-008 0.89 1000 Water 53.5 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight