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4-(3-Methoxyphenoxy)-1-butanethiol
COc1cccc(c1)OCCCCS
InChI=1S/C11H16O2S/c1-12-10-5-4-6-11(9-10)13-7-2-3-8-14/h4-6,9,14H,2-3,7-8H2,1H3
QQXUTWQDSFNQRR-UHFFFAOYSA-N
CSID:1723143, http://www.chemspider.com/Chemical-Structure.1723143.html (accessed 05:57, Jul 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.41 (Adapted Stein & Brown method) Melting Pt (deg C): 62.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000693 (Modified Grain method) Subcooled liquid VP: 0.00154 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): 33.65 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-006 atm-m3/mole Group Method: 6.58E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.753E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -4.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9103 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6138 (weeks-months) Biowin4 (Primary Survey Model) : 3.6957 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7019 Biowin6 (MITI Non-Linear Model): 0.7790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8348 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): 0.205 Pa (0.00154 mm Hg) Log Koa (Koawin est ): 7.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E-005 Octanol/air (Koa) model: 1.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000527 Mackay model : 0.00117 Octanol/air (Koa) model: 0.00114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.7321 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 970.1 Log Koc: 2.987 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 = 2.050 (BCF = 112.3) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 6.58E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 14.45 hours Half-Life from Model Lake : 279.8 hours (11.66 days) Removal In Wastewater Treatment: Total removal: 17.39 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.30 percent Total to Air: 2.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0604 1.01 1000 Water 14.8 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 993 hr
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