Try beta.chemspider
4-(1,3-Dithiolan-2-ylidene)-3-hydroxy-2,5-cyclohexadien-1-one
C1CSC(=C2C=CC(=O)C=C2O)S1
InChI=1S/C9H8O2S2/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-2,5,11H,3-4H2
SMFKPXFZLSCSPW-UHFFFAOYSA-N
CSID:294772, http://www.chemspider.com/Chemical-Structure.294772.html (accessed 04:11, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.06 (Adapted Stein & Brown method) Melting Pt (deg C): 137.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-006 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): 3883 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 755.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.057E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -10.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8120 Biowin2 (Non-Linear Model) : 0.6591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8675 (weeks ) Biowin4 (Primary Survey Model) : 3.6487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.2303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1164 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 11.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.0611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.83 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6672 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.328 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.52 Log Koc: 1.191 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 = 0.191 (BCF = 1.553) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 1.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.007E+008 hours (2.503E+007 days) Half-Life from Model Lake : 6.553E+009 hours (2.731E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.72e-005 2.42 1000 Water 33.1 360 1000 Soil 66.8 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 620 hr
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