Try beta.chemspider
- Double-bond stereo
(1E,1'E)-1,1'-Sulfanediylbis(4-methyl-1-penten-3-one)
CC(C(=O)/C=C/S/C=C/C(=O)C(C)C)C
InChI=1S/C12H18O2S/c1-9(2)11(13)5-7-15-8-6-12(14)10(3)4/h5-10H,1-4H3/b7-5+,8-6+
ONAUZVDOKWEALW-KQQUZDAGSA-N
CSID:4582874, http://www.chemspider.com/Chemical-Structure.4582874.html (accessed 22:32, Apr 23, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.93 (Adapted Stein & Brown method) Melting Pt (deg C): 56.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000586 (Modified Grain method) Subcooled liquid VP: 0.00115 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): 581.8 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.000E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -6.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6535 Biowin2 (Non-Linear Model) : 0.2476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6540 (weeks-months) Biowin4 (Primary Survey Model) : 3.4767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1993 Biowin6 (MITI Non-Linear Model): 0.0871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8918 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): 0.153 Pa (0.00115 mm Hg) Log Koa (Koawin est ): 8.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-005 Octanol/air (Koa) model: 0.000191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000706 Mackay model : 0.00156 Octanol/air (Koa) model: 0.0151 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.2516 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 121.9316 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.053 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.274 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.38 Log Koc: 1.822 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 = 0.867 (BCF = 7.366) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 3.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.561E+005 hours (1.067E+004 days) Half-Life from Model Lake : 2.793E+006 hours (1.164E+005 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 0.0261 2.34 1000 Water 23.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0964 8.1e+003 0 Persistence Time: 1.26e+003 hr
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