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[(3E)-3-(Hydroxyimino)-2-oxopropyl](dimethyl)sulfonium
C[S+](C)CC(=O)/C=N/O
InChI=1S/C5H9NO2S/c1-9(2)4-5(7)3-6-8/h3H,4H2,1-2H3/p+1
IYJUCJGNFCSGMH-UHFFFAOYSA-O
CSID:7852586, http://www.chemspider.com/Chemical-Structure.7852586.html (accessed 15:04, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.48 (Adapted Stein & Brown method) Melting Pt (deg C): 22.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000799 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5132 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3085e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.057E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -8.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6833 Biowin2 (Non-Linear Model) : 0.6075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8470 (weeks ) Biowin4 (Primary Survey Model) : 3.6102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3855 Biowin6 (MITI Non-Linear Model): 0.3590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1452 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): 0.11 Pa (0.000826 mm Hg) Log Koa (Koawin est ): 9.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E-005 Octanol/air (Koa) model: 0.00208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000983 Mackay model : 0.00217 Octanol/air (Koa) model: 0.143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4275 E-12 cm3/molecule-sec Half-Life = 4.406 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.89 Log Koc: 1.590 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 = 0.358 (BCF = 2.279) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 6.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.056E+007 hours (4.402E+005 days) Half-Life from Model Lake : 1.152E+008 hours (4.802E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00145 106 1000 Water 30.8 360 1000 Soil 69.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 639 hr
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