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1-[(4-Pentylphenyl)sulfonyl]-4-(1H-pyrrol-1-yl)piperidine
CCCCCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)n3cccc3
InChI=1S/C20H28N2O2S/c1-2-3-4-7-18-8-10-20(11-9-18)25(23,24)22-16-12-19(13-17-22)21-14-5-6-15-21/h5-6,8-11,14-15,19H,2-4,7,12-13,16-17H2,1H3
CHAVZHHHXMGSMD-UHFFFAOYSA-N
CSID:2088134, http://www.chemspider.com/Chemical-Structure.2088134.html (accessed 15:05, May 17, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.32 (Adapted Stein & Brown method) Melting Pt (deg C): 202.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method) Subcooled liquid VP: 9.66E-008 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): 0.1209 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.061E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -6.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7390 Biowin2 (Non-Linear Model) : 0.5769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6260 (weeks-months) Biowin4 (Primary Survey Model) : 3.5281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1103 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8091 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): 1.29E-005 Pa (9.66E-008 mm Hg) Log Koa (Koawin est ): 11.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.233 Octanol/air (Koa) model: 0.0875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 0.875 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.4561 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.19E+005 Log Koc: 5.913 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 = 3.489 (BCF = 3082) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.882E+004 hours (2451 days) Half-Life from Model Lake : 6.418E+005 hours (2.674E+004 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.0407 1.79 1000 Water 7.53 900 1000 Soil 49.5 1.8e+003 1000 Sediment 42.9 8.1e+003 0 Persistence Time: 1.88e+003 hr
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