Try beta.chemspider
4,5,6,7-Tetrahydro-1,3-benzodithiol-2-one
C1CCc2c(sc(=O)s2)C1
InChI=1S/C7H8OS2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2
ATEVQEIRKXOSEP-UHFFFAOYSA-N
CSID:272461, http://www.chemspider.com/Chemical-Structure.272461.html (accessed 02:09, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.82 (Adapted Stein & Brown method) Melting Pt (deg C): 84.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00118 (Modified Grain method) Subcooled liquid VP: 0.00435 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): 235 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2709.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -1.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6655 Biowin2 (Non-Linear Model) : 0.6371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8185 (weeks ) Biowin4 (Primary Survey Model) : 3.5992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2786 Biowin6 (MITI Non-Linear Model): 0.1822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3560 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): 0.58 Pa (0.00435 mm Hg) Log Koa (Koawin est ): 4.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E-006 Octanol/air (Koa) model: 8.47E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000187 Mackay model : 0.000414 Octanol/air (Koa) model: 6.78E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.1237 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.096 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.76 Log Koc: 1.791 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 = 1.470 (BCF = 29.53) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 0.000468 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.981 hours Half-Life from Model Lake : 142.6 hours (5.941 days) Removal In Wastewater Treatment: Total removal: 20.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.86 percent Total to Air: 16.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.308 1.38 1000 Water 22.3 360 1000 Soil 77.1 720 1000 Sediment 0.269 3.24e+003 0 Persistence Time: 336 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight