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3,3'-Disulfanediylbis(3-ethyl-2-pentanol)
OC(C(SSC(CC)(C(O)C)CC)(CC)CC)C
InChI=1S/C14H30O2S2/c1-7-13(8-2,11(5)15)17-18-14(9-3,10-4)12(6)16/h11-12,15-16H,7-10H2,1-6H3
QKFUWLFYXXVUGJ-UHFFFAOYSA-N
CSID:8812953, http://www.chemspider.com/Chemical-Structure.8812953.html (accessed 14:13, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.54 (Adapted Stein & Brown method) Melting Pt (deg C): 122.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-008 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 0.909 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -5.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5569 Biowin2 (Non-Linear Model) : 0.0844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4440 (weeks-months) Biowin4 (Primary Survey Model) : 3.3748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3923 Biowin6 (MITI Non-Linear Model): 0.1772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2720 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): 6.59E-005 Pa (4.94E-007 mm Hg) Log Koa (Koawin est ): 10.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 0.00916 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: 0.423 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.5824 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 104.1 Log Koc: 2.018 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 = 3.053 (BCF = 1130) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 4.86E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.068E+004 hours (861.5 days) Half-Life from Model Lake : 2.257E+005 hours (9404 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.0339 1.04 1000 Water 12.5 900 1000 Soil 65.9 1.8e+003 1000 Sediment 21.5 8.1e+003 0 Persistence Time: 1.37e+003 hr
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