Try beta.chemspider
- 1 of 1 defined stereocentres
Dimethyl [(S)-1,3-benzodioxol-5-yl(1,3-dithiolan-2-yl)methyl]malonate
O=C(OC)C(C(=O)OC)[C@@H](c2ccc1OCOc1c2)C3SCCS3
InChI=1S/C16H18O6S2/c1-19-14(17)13(15(18)20-2)12(16-23-5-6-24-16)9-3-4-10-11(7-9)22-8-21-10/h3-4,7,12-13,16H,5-6,8H2,1-2H3/t12-/m1/s1
XIPWSNIPFUAJPZ-GFCCVEGCSA-N
CSID:9339670, http://www.chemspider.com/Chemical-Structure.9339670.html (accessed 13:36, Apr 30, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.60 (Adapted Stein & Brown method) Melting Pt (deg C): 153.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 108 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1466.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.145E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -10.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2248 Biowin2 (Non-Linear Model) : 0.2786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6436 (weeks-months) Biowin4 (Primary Survey Model) : 3.7517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2902 Biowin6 (MITI Non-Linear Model): 0.0481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3667 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): 0.000311 Pa (2.33E-006 mm Hg) Log Koa (Koawin est ): 12.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00966 Octanol/air (Koa) model: 0.877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.436 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 385.1578 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.995 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.52 Log Koc: 1.455 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.881E-005 L/mol-sec Kb Half-Life at pH 8: 319.199 years Kb Half-Life at pH 7: 3191.994 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.774 (BCF = 5.94) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 5.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.027E+009 hours (8.445E+007 days) Half-Life from Model Lake : 2.211E+010 hours (9.212E+008 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 7.85e-006 0.54 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.38e+003 hr
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