Try beta.chemspider
(2,2,5,5-Tetramethyl-3-{[(methylsulfonyl)sulfanyl]methyl}-2,5-dihydro-1H-pyrrol-1-yl)oxidanyl
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
InChI=1S/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3
BLSCGBLQCTWVPO-UHFFFAOYSA-N
CSID:117873, http://www.chemspider.com/Chemical-Structure.117873.html (accessed 23:31, Jun 15, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.96 (Adapted Stein & Brown method) Melting Pt (deg C): 171.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) Subcooled liquid VP: 3.89E-008 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): 1225 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6081e+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 : 1.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.392E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -9.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2533 Biowin2 (Non-Linear Model) : 0.0147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1885 (months ) Biowin4 (Primary Survey Model) : 3.1580 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1155 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2778 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): 5.19E-006 Pa (3.89E-008 mm Hg) Log Koa (Koawin est ): 10.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.578 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 386.9151 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.904 Min 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): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1512 Log Koc: 3.180 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 = 0.382 (BCF = 2.408) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.578E+007 hours (2.741E+006 days) Half-Life from Model Lake : 7.176E+008 hours (2.99E+007 days) Removal In Wastewater Treatment: Total removal: 1.95 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 0.00346 0.646 1000 Water 37.4 1.44e+003 1000 Soil 62.5 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight