Try beta.chemspider
- 4 of 4 defined stereocentres
(5S,6S)-2-[(5S,6S)-5,6-Dimethyl-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dimethyl-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiine
S1C=2SC(\SC=2S[C@H]([C@@H]1C)C)=C3\SC=4S[C@@H](C)[C@@H](SC=4S3)C
InChI=1S/C14H16S8/c1-5-6(2)16-10-9(15-5)19-13(20-10)14-21-11-12(22-14)18-8(4)7(3)17-11/h5-8H,1-4H3/t5-,6-,7-,8-/m0/s1
SNEUTQLQMJOMTR-XAMCCFCMSA-N
CSID:9526120, http://www.chemspider.com/Chemical-Structure.9526120.html (accessed 04:49, Jul 6, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.62 (Adapted Stein & Brown method) Melting Pt (deg C): 228.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-011 (Modified Grain method) Subcooled liquid VP: 3.83E-009 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): 0.08741 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.665E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5377 Biowin2 (Non-Linear Model) : 0.0373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2251 (months ) Biowin4 (Primary Survey Model) : 3.2118 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5477 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6756 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.4545 BioHC Half-Life (days) : 2847.5662 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.11E-007 Pa (3.83E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 418.7186 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.392 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec Half-Life = 2.183 Days (at 7E11 mol/cm3) Half-Life = 52.389 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.855E+005 Log Koc: 5.994 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 = 3.168 (BCF = 1472) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.67E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.381E+006 hours (3.075E+005 days) Half-Life from Model Lake : 8.052E+007 hours (3.355E+006 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0119 0.606 1000 Water 8.6 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 27.4 1.3e+004 0 Persistence Time: 2.28e+003 hr
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