Try beta.chemspider
N-(2-Fluorobenzyl)-1-(5,6,7,8-tetrahydro-2-naphthalenylsulfonyl)-4-piperidinecarboxamide
c1ccc(c(c1)CNC(=O)C2CCN(CC2)S(=O)(=O)c3ccc4c(c3)CCCC4)F
InChI=1S/C23H27FN2O3S/c24-22-8-4-3-7-20(22)16-25-23(27)18-11-13-26(14-12-18)30(28,29)21-10-9-17-5-1-2-6-19(17)15-21/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,25,27)
QOYUHIXCSRIIKR-UHFFFAOYSA-N
CSID:10916464, http://www.chemspider.com/Chemical-Structure.10916464.html (accessed 03:01, Jul 2, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.44 (Adapted Stein & Brown method) Melting Pt (deg C): 252.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-013 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 1.346 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.670E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -11.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0031 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7095 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3755 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3310 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3296 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): 2.51E-008 Pa (1.88E-010 mm Hg) Log Koa (Koawin est ): 15.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 120 Octanol/air (Koa) model: 678 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 = 49.9589 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.569 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 : 1.379E+006 Log Koc: 6.140 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 = 2.149 (BCF = 141.1) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 4.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.739E+010 hours (1.141E+009 days) Half-Life from Model Lake : 2.988E+011 hours (1.245E+010 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000615 5.14 1000 Water 4.46 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.846 3.89e+004 0 Persistence Time: 7.76e+003 hr
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