Try beta.chemspider
1,1'-[Sulfonylbis(methylene)]bis(4-butylbenzene)
CCCCc1ccc(cc1)CS(=O)(=O)Cc2ccc(cc2)CCCC
InChI=1S/C22H30O2S/c1-3-5-7-19-9-13-21(14-10-19)17-25(23,24)18-22-15-11-20(12-16-22)8-6-4-2/h9-16H,3-8,17-18H2,1-2H3
LDXIBISHXDVWIU-UHFFFAOYSA-N
CSID:512983, http://www.chemspider.com/Chemical-Structure.512983.html (accessed 23:41, May 16, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.88 (Adapted Stein & Brown method) Melting Pt (deg C): 186.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-007 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): 0.02072 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.741E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -4.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9031 Biowin2 (Non-Linear Model) : 0.9404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8538 (weeks ) Biowin4 (Primary Survey Model) : 3.7315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3131 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8762 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 11.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 0.0495 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 0.799 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.1320 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.048E+006 Log Koc: 6.020 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 = 4.190 (BCF = 1.55e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 2.71E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4093 hours (170.5 days) Half-Life from Model Lake : 4.481E+004 hours (1867 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.223 7.52 1000 Water 5.39 360 1000 Soil 35.7 720 1000 Sediment 58.7 3.24e+003 0 Persistence Time: 1.15e+003 hr
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