Try beta.chemspider
2-[(3,4-Dimethylphenyl)sulfanyl]ethanol
Cc1ccc(cc1C)SCCO
InChI=1S/C10H14OS/c1-8-3-4-10(7-9(8)2)12-6-5-11/h3-4,7,11H,5-6H2,1-2H3
FXLKXJDHOQHDHK-UHFFFAOYSA-N
CSID:2039394, http://www.chemspider.com/Chemical-Structure.2039394.html (accessed 00:38, Jul 7, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.38 (Adapted Stein & Brown method) Melting Pt (deg C): 70.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-005 (Modified Grain method) Subcooled liquid VP: 9.55E-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): 257.9 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 530.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-009 atm-m3/mole Group Method: 3.54E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.320E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -6.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9288 Biowin2 (Non-Linear Model) : 0.9366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8066 (weeks ) Biowin4 (Primary Survey Model) : 3.5771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5374 Biowin6 (MITI Non-Linear Model): 0.5253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0090 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0127 Pa (9.55E-005 mm Hg) Log Koa (Koawin est ): 9.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000236 Octanol/air (Koa) model: 0.000332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00844 Mackay model : 0.0185 Octanol/air (Koa) model: 0.0259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6227 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 142.7 Log Koc: 2.154 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 = 0.740 (BCF = 5.499) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 3.54E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.233E+005 hours (9304 days) Half-Life from Model Lake : 2.436E+006 hours (1.015E+005 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.056 4.79 1000 Water 18.7 360 1000 Soil 81 720 1000 Sediment 0.185 3.24e+003 0 Persistence Time: 707 hr
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