Try beta.chemspider
3,4-Dimethoxy-N-(6-methyl-2-heptanyl)benzenesulfonamide
CC(C)CCCC(C)NS(=O)(=O)c1ccc(c(c1)OC)OC
InChI=1S/C16H27NO4S/c1-12(2)7-6-8-13(3)17-22(18,19)14-9-10-15(20-4)16(11-14)21-5/h9-13,17H,6-8H2,1-5H3
VUCYYABPCWTBBO-UHFFFAOYSA-N
CSID:12662702, http://www.chemspider.com/Chemical-Structure.12662702.html (accessed 03:01, May 6, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.54 (Adapted Stein & Brown method) Melting Pt (deg C): 156.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-007 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 4.945 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -6.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8545 Biowin2 (Non-Linear Model) : 0.9441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3549 (weeks-months) Biowin4 (Primary Survey Model) : 3.5266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1961 Biowin6 (MITI Non-Linear Model): 0.0577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2542 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): 0.000437 Pa (3.28E-006 mm Hg) Log Koa (Koawin est ): 9.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00686 Octanol/air (Koa) model: 0.0015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.199 Mackay model : 0.354 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9549 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6132 Log Koc: 3.788 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 = 2.204 (BCF = 160.1) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 2.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.503E+004 hours (1876 days) Half-Life from Model Lake : 4.914E+005 hours (2.048E+004 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.12 7.34 1000 Water 13.8 900 1000 Soil 84.2 1.8e+003 1000 Sediment 1.9 8.1e+003 0 Persistence Time: 1.44e+003 hr
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