1-Cyclohexyl-4-[1-(2-naphthylsulfonyl)-2-propanyl]piperazine
O=S(=O)(c2cc1ccccc1cc2)CC(N4CCN(C3CCCCC3)CC4)C
InChI=1S/C23H32N2O2S/c1-19(24-13-15-25(16-14-24)22-9-3-2-4-10-22)18-28(26,27)23-12-11-20-7-5-6-8-21(20)17-23/h5-8,11-12,17,19,22H,2-4,9-10,13-16,18H2,1H3
DKNZEPCGVGRZTN-UHFFFAOYSA-N
CSID:7828640, http://www.chemspider.com/Chemical-Structure.7828640.html (accessed 15:59, Mar 29, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.27 (Adapted Stein & Brown method) Melting Pt (deg C): 223.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-011 (Modified Grain method) Subcooled liquid VP: 6.64E-009 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): 21.08 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 222.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -11.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1463 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8043 (months ) Biowin4 (Primary Survey Model) : 2.6938 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4026 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2417 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): 8.85E-007 Pa (6.64E-009 mm Hg) Log Koa (Koawin est ): 15.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39 Octanol/air (Koa) model: 548 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.0348 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.389E+005 Log Koc: 5.378 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 = 2.155 (BCF = 142.9) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 5.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+010 hours (8.688E+008 days) Half-Life from Model Lake : 2.275E+011 hours (9.478E+009 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 5.28e-005 1.05 1000 Water 8.88 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
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