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2,2'-Disulfanediylbis(2-methylpropanal)
CC(C)(C=O)SSC(C)(C)C=O
InChI=1S/C8H14O2S2/c1-7(2,5-9)11-12-8(3,4)6-10/h5-6H,1-4H3
HNGVMXJRVDXZPD-UHFFFAOYSA-N
CSID:76673, http://www.chemspider.com/Chemical-Structure.76673.html (accessed 02:34, May 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.68 (Adapted Stein & Brown method) Melting Pt (deg C): 59.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00159 (Modified Grain method) Subcooled liquid VP: 0.00337 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): 1683 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.565E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -6.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8507 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3636 (weeks-months) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0580 Biowin6 (MITI Non-Linear Model): 0.9494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0945 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): 0.449 Pa (0.00337 mm Hg) Log Koa (Koawin est ): 8.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E-006 Octanol/air (Koa) model: 7.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000241 Mackay model : 0.000534 Octanol/air (Koa) model: 0.00621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.6415 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.667 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.4 Log Koc: 1.057 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 = 0.546 (BCF = 3.519) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 3.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.628E+005 hours (1.095E+004 days) Half-Life from Model Lake : 2.867E+006 hours (1.195E+005 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.0226 0.956 1000 Water 33.3 900 1000 Soil 66.6 1.8e+003 1000 Sediment 0.0906 8.1e+003 0 Persistence Time: 988 hr
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