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1-(4-Chlorophenyl)-N,N-diisobutylmethanesulfonamide
CC(C)CN(CC(C)C)S(=O)(=O)Cc1ccc(cc1)Cl
InChI=1S/C15H24ClNO2S/c1-12(2)9-17(10-13(3)4)20(18,19)11-14-5-7-15(16)8-6-14/h5-8,12-13H,9-11H2,1-4H3
YCOYWGFLESVJKO-UHFFFAOYSA-N
CSID:12520428, http://www.chemspider.com/Chemical-Structure.12520428.html (accessed 04:18, Jul 8, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.12 (Adapted Stein & Brown method) Melting Pt (deg C): 136.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.8375 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.693E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -3.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4138 Biowin2 (Non-Linear Model) : 0.0287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2901 (weeks-months) Biowin4 (Primary Survey Model) : 3.2238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2511 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5533 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): 0.00204 Pa (1.53E-005 mm Hg) Log Koa (Koawin est ): 8.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00147 Octanol/air (Koa) model: 0.000104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0504 Mackay model : 0.105 Octanol/air (Koa) model: 0.00823 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7659 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.336E+004 Log Koc: 4.369 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 = 2.962 (BCF = 915.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 315.3 hours (13.14 days) Half-Life from Model Lake : 3589 hours (149.5 days) Removal In Wastewater Treatment: Total removal: 68.70 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.03 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.24 7.18 1000 Water 13.4 900 1000 Soil 68.3 1.8e+003 1000 Sediment 18 8.1e+003 0 Persistence Time: 1.29e+003 hr
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