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N-Cyclohexyl-4-methoxy-2,3-dimethylbenzenesulfonamide
Cc1c(c(ccc1OC)S(=O)(=O)NC2CCCCC2)C
InChI=1S/C15H23NO3S/c1-11-12(2)15(10-9-14(11)19-3)20(17,18)16-13-7-5-4-6-8-13/h9-10,13,16H,4-8H2,1-3H3
ZMHDADCLQSKBRJ-UHFFFAOYSA-N
CSID:1671456, http://www.chemspider.com/Chemical-Structure.1671456.html (accessed 01:05, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.03 (Adapted Stein & Brown method) Melting Pt (deg C): 157.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-007 (Modified Grain method) Subcooled liquid VP: 4.23E-006 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): 2.805 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.567E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -5.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8472 Biowin2 (Non-Linear Model) : 0.8992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3341 (weeks-months) Biowin4 (Primary Survey Model) : 3.3587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2334 Biowin6 (MITI Non-Linear Model): 0.0568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5605 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): 0.000564 Pa (4.23E-006 mm Hg) Log Koa (Koawin est ): 9.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00532 Octanol/air (Koa) model: 0.000946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.0704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1755 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1927 Log Koc: 3.285 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 = 2.597 (BCF = 395) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.21E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8347 hours (347.8 days) Half-Life from Model Lake : 9.12E+004 hours (3800 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.159 5.12 1000 Water 15 900 1000 Soil 78 1.8e+003 1000 Sediment 6.81 8.1e+003 0 Persistence Time: 1.24e+003 hr
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