Try beta.chemspider
Diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate
CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C
InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3
ZFQQZUBSEINSSR-UHFFFAOYSA-N
CSID:84207, http://www.chemspider.com/Chemical-Structure.84207.html (accessed 12:56, Jul 3, 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) = 1.04 Log Kow (Exper. database match) = 1.60 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.98 (Adapted Stein & Brown method) Melting Pt (deg C): 77.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 484.5 log Kow used: 1.60 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7422e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.236E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (exp database) Log Kaw used: -12.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9500 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8025 (weeks ) Biowin4 (Primary Survey Model) : 3.8636 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4278 Biowin6 (MITI Non-Linear Model): 0.2543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2898 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): 0.00471 Pa (3.53E-005 mm Hg) Log Koa (Koawin est ): 13.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000637 Octanol/air (Koa) model: 15.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0225 Mackay model : 0.0485 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5219 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.372 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.76 Log Koc: 1.798 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.938E-003 L/mol-sec Kb Half-Life at pH 8: 7.476 years Kb Half-Life at pH 7: 74.759 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.532 (BCF = 3.404) log Kow used: 1.60 (expkow database) Volatilization from Water: Henry LC: 1.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.698E+010 hours (2.791E+009 days) Half-Life from Model Lake : 7.307E+011 hours (3.045E+010 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.22e-007 2.7 1000 Water 27.8 360 1000 Soil 72.1 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 663 hr
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