Try beta.chemspider
- Double-bond stereo
(2E)-3-(2,4-Disulfanylphenyl)acrylic acid
c1cc(c(cc1S)S)/C=C/C(=O)O
InChI=1S/C9H8O2S2/c10-9(11)4-2-6-1-3-7(12)5-8(6)13/h1-5,12-13H,(H,10,11)/b4-2+
SXBGJBCFTYKDFL-DUXPYHPUSA-N
CSID:4524355, http://www.chemspider.com/Chemical-Structure.4524355.html (accessed 04:14, Jul 8, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.10 (Adapted Stein & Brown method) Melting Pt (deg C): 127.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-006 (Modified Grain method) Subcooled liquid VP: 3.92E-005 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): 105 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-010 atm-m3/mole Group Method: 8.10E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.949E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7192 Biowin2 (Non-Linear Model) : 0.6542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0947 (weeks ) Biowin4 (Primary Survey Model) : 3.9270 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2988 Biowin6 (MITI Non-Linear Model): 0.1140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5895 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): 0.00523 Pa (3.92E-005 mm Hg) Log Koa (Koawin est ): 11.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000574 Octanol/air (Koa) model: 0.142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0203 Mackay model : 0.0439 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.0332 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.6932 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.3 Log Koc: 2.112 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 = 0.500 (BCF = 3.162) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 8.1E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.053E+008 hours (4.388E+006 days) Half-Life from Model Lake : 1.149E+009 hours (4.787E+007 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.000144 2.8 1000 Water 16.2 360 1000 Soil 83.1 720 1000 Sediment 0.662 3.24e+003 0 Persistence Time: 784 hr
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