Try beta.chemspider
4,7-Dihydro-1,3,2-dioxathiepine 2-oxide
C1C=CCOS(=O)O1
InChI=1S/C4H6O3S/c5-8-6-3-1-2-4-7-8/h1-2H,3-4H2
QAOSUJVCSVOSEU-UHFFFAOYSA-N
CSID:233932, http://www.chemspider.com/Chemical-Structure.233932.html (accessed 17:49, May 21, 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) = -0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.35 (Adapted Stein & Brown method) Melting Pt (deg C): 26.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0444 (Modified Grain method) Subcooled liquid VP: 0.0459 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): 1.519e+005 log Kow used: -0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.159E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (KowWin est) Log Kaw used: -3.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6837 Biowin2 (Non-Linear Model) : 0.7510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9027 (weeks ) Biowin4 (Primary Survey Model) : 3.6542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3649 Biowin6 (MITI Non-Linear Model): 0.3064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4490 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): 6.12 Pa (0.0459 mm Hg) Log Koa (Koawin est ): 2.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E-007 Octanol/air (Koa) model: 2.29E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-005 Mackay model : 3.92E-005 Octanol/air (Koa) model: 1.83E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.7076 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.224 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.22 Log Koc: 1.794 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: -0.27 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 49.28 hours (2.053 days) Half-Life from Model Lake : 634.7 hours (26.44 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.74 percent Total to Air: 0.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.198 1.05 1000 Water 48.9 360 1000 Soil 50.8 720 1000 Sediment 0.09 3.24e+003 0 Persistence Time: 308 hr
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