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3,5-Dimethyl-4-(methylsulfinyl)phenyl methylcarbamate
Cc1cc(cc(c1S(=O)C)C)OC(=O)NC
InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
FNCMBMZOZQAWJA-UHFFFAOYSA-N
CSID:16568, http://www.chemspider.com/Chemical-Structure.16568.html (accessed 16:37, Apr 25, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.39 (Adapted Stein & Brown method) Melting Pt (deg C): 125.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-006 (Modified Grain method) Subcooled liquid VP: 5.37E-005 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): 6617 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.127e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.596E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -11.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8215 Biowin2 (Non-Linear Model) : 0.8514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4695 (weeks-months) Biowin4 (Primary Survey Model) : 3.5562 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0510 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2575 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): 0.00716 Pa (5.37E-005 mm Hg) Log Koa (Koawin est ): 12.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000419 Octanol/air (Koa) model: 0.418 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0149 Mackay model : 0.0324 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9829 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.24 Log Koc: 1.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.127E+001 L/mol-sec Kb Half-Life at pH 8: 3.755 hours Kb Half-Life at pH 7: 1.565 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 7.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+010 hours (5.263E+008 days) Half-Life from Model Lake : 1.378E+011 hours (5.742E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.83e-007 3.78 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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