Try beta.chemspider
2-(2-Isobutyl-5-methyl-1H-pyrrol-1-yl)ethanethiol
Cc1ccc(n1CCS)CC(C)C
InChI=1S/C11H19NS/c1-9(2)8-11-5-4-10(3)12(11)6-7-13/h4-5,9,13H,6-8H2,1-3H3
PRIUUJWQSGAHNU-UHFFFAOYSA-N
CSID:2332928, http://www.chemspider.com/Chemical-Structure.2332928.html (accessed 17:37, Jul 4, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.06 (Adapted Stein & Brown method) Melting Pt (deg C): 55.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00265 (Modified Grain method) Subcooled liquid VP: 0.00503 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): 8.613 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.989E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -2.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7629 Biowin2 (Non-Linear Model) : 0.7959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6134 (weeks-months) Biowin4 (Primary Survey Model) : 3.4260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1762 Biowin6 (MITI Non-Linear Model): 0.1245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1214 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): 0.671 Pa (0.00503 mm Hg) Log Koa (Koawin est ): 7.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47E-006 Octanol/air (Koa) model: 5.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000162 Mackay model : 0.000358 Octanol/air (Koa) model: 0.000423 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.6152 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00026 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7798 Log Koc: 3.892 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 = 2.654 (BCF = 450.4) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 33.07 hours (1.378 days) Half-Life from Model Lake : 478.5 hours (19.94 days) Removal In Wastewater Treatment: Total removal: 49.01 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.85 percent Total to Air: 0.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0495 1.04 1000 Water 14.6 900 1000 Soil 77.4 1.8e+003 1000 Sediment 7.93 8.1e+003 0 Persistence Time: 1.11e+003 hr
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