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N,N-Dipentylbenzenesulfonamide
CCCCCN(CCCCC)S(=O)(=O)c1ccccc1
InChI=1S/C16H27NO2S/c1-3-5-10-14-17(15-11-6-4-2)20(18,19)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3
BJKNCQPCAUDKPO-UHFFFAOYSA-N
CSID:219821, http://www.chemspider.com/Chemical-Structure.219821.html (accessed 19:41, May 21, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.02 (Adapted Stein & Brown method) Melting Pt (deg C): 139.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-007 (Modified Grain method) Subcooled liquid VP: 1.04E-005 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): 0.7149 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.964E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -3.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9509 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1605 (weeks ) Biowin4 (Primary Survey Model) : 3.9616 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2644 Biowin6 (MITI Non-Linear Model): 0.1207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0096 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 8.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 2.92E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.00233 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0693 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.269 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.914E+004 Log Koc: 4.593 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 = 2.132 (BCF = 135.4) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.96E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 53.28 hours (2.22 days) Half-Life from Model Lake : 725.8 hours (30.24 days) Removal In Wastewater Treatment: Total removal: 77.14 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.27 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.654 8.54 1000 Water 17.6 360 1000 Soil 62.5 720 1000 Sediment 19.3 3.24e+003 0 Persistence Time: 569 hr
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