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N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-4-methoxybenzenesulfonamide
CCC(C)(C)Oc1ccc(c(c1)OC(C)(C)CC)CCCCNS(=O)(=O)c2ccc(cc2)OC
InChI=1S/C27H41NO5S/c1-8-26(3,4)32-23-14-13-21(25(20-23)33-27(5,6)9-2)12-10-11-19-28-34(29,30)24-17-15-22(31-7)16-18-24/h13-18,20,28H,8-12,19H2,1-7H3
ONKKILPJKXXUEC-UHFFFAOYSA-N
CSID:3524417, http://www.chemspider.com/Chemical-Structure.3524417.html (accessed 23:34, Apr 25, 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) = 7.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.56 (Adapted Stein & Brown method) Melting Pt (deg C): 241.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-012 (Modified Grain method) Subcooled liquid VP: 7.34E-010 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): 0.0001273 log Kow used: 7.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.218e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.703E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.97 (KowWin est) Log Kaw used: -7.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5960 Biowin2 (Non-Linear Model) : 0.4756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4391 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2221 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5152 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): 9.79E-008 Pa (7.34E-010 mm Hg) Log Koa (Koawin est ): 15.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 1.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.2651 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.924E+006 Log Koc: 6.773 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 = 3.486 (BCF = 3060) log Kow used: 7.97 (estimated) Volatilization from Water: Henry LC: 3.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.709E+006 hours (1.546E+005 days) Half-Life from Model Lake : 4.047E+007 hours (1.686E+006 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00475 1.14 1000 Water 0.75 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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