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4-[2-(4-Benzyl-1-piperazinyl)-2-oxoethoxy]-N-isobutyl-3-methylbenzenesulfonamide
Cc1cc(ccc1OCC(=O)N2CCN(CC2)Cc3ccccc3)S(=O)(=O)NCC(C)C
InChI=1S/C24H33N3O4S/c1-19(2)16-25-32(29,30)22-9-10-23(20(3)15-22)31-18-24(28)27-13-11-26(12-14-27)17-21-7-5-4-6-8-21/h4-10,15,19,25H,11-14,16-18H2,1-3H3
UGJCGCGBMIYVEG-UHFFFAOYSA-N
CSID:2241715, http://www.chemspider.com/Chemical-Structure.2241715.html (accessed 16:20, Apr 28, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.59 (Adapted Stein & Brown method) Melting Pt (deg C): 257.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-013 (Modified Grain method) Subcooled liquid VP: 9.61E-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): 4.872 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.476E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -15.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8483 Biowin2 (Non-Linear Model) : 0.8285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7635 (months ) Biowin4 (Primary Survey Model) : 3.1155 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2388 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3061 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): 1.28E-008 Pa (9.61E-011 mm Hg) Log Koa (Koawin est ): 17.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 234 Octanol/air (Koa) model: 2.42E+005 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 = 148.7693 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.863 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 : 4.249E+005 Log Koc: 5.628 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 = 1.486 (BCF = 30.64) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 1.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.298E+013 hours (3.041E+012 days) Half-Life from Model Lake : 7.961E+014 hours (3.317E+013 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 1.46e-006 1.73 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
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