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- Double-bond stereo
(8Z)-9-Methyl-3,4-dihydro-2H-1,5-dithionin-7(6H)-one
O=C1\C=C(/SCCCSC1)C
InChI=1S/C8H12OS2/c1-7-5-8(9)6-10-3-2-4-11-7/h5H,2-4,6H2,1H3/b7-5-
PHDYDPOZJYABBS-ALCCZGGFSA-N
CSID:9020607, http://www.chemspider.com/Chemical-Structure.9020607.html (accessed 23:51, Apr 26, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.50 (Adapted Stein & Brown method) Melting Pt (deg C): 81.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00061 (Modified Grain method) Subcooled liquid VP: 0.00211 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): 1658 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1520 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.116E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -6.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6647 Biowin2 (Non-Linear Model) : 0.4705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7606 (weeks ) Biowin4 (Primary Survey Model) : 3.5538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3552 Biowin6 (MITI Non-Linear Model): 0.2529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1890 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): 0.281 Pa (0.00211 mm Hg) Log Koa (Koawin est ): 8.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-005 Octanol/air (Koa) model: 3.53E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000385 Mackay model : 0.000852 Octanol/air (Koa) model: 0.00282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.5445 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.205 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 153.9 Log Koc: 2.187 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 = 0.635 (BCF = 4.312) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 9.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.79E+004 hours (3663 days) Half-Life from Model Lake : 9.59E+005 hours (3.996E+004 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.107 2.19 1000 Water 29.8 360 1000 Soil 70 720 1000 Sediment 0.082 3.24e+003 0 Persistence Time: 528 hr
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