Try beta.chemspider
2-Methyl-2-(methylsulfanyl)propanal
CC(C)(C=O)SC
InChI=1S/C5H10OS/c1-5(2,4-6)7-3/h4H,1-3H3
DIPLXSBTYRDLGV-UHFFFAOYSA-N
CSID:76881, http://www.chemspider.com/Chemical-Structure.76881.html (accessed 05:17, Jun 5, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.61 (Adapted Stein & Brown method) Melting Pt (deg C): -36.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.148e+004 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.693E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -4.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7920 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7482 (weeks-months) Biowin4 (Primary Survey Model) : 3.7204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8408 Biowin6 (MITI Non-Linear Model): 0.9101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3857 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): 453 Pa (3.4 mm Hg) Log Koa (Koawin est ): 5.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E-009 Octanol/air (Koa) model: 2.89E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.39E-007 Mackay model : 5.29E-007 Octanol/air (Koa) model: 2.31E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5815 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.221 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.11 Log Koc: 1.083 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 = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 498.4 hours (20.77 days) Half-Life from Model Lake : 5528 hours (230.3 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.823 10.4 1000 Water 51.1 900 1000 Soil 48 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 582 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight