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Methyl 3-[(2-furylmethyl)sulfanyl]propanoate
COC(=O)CCSCc1ccco1
InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3
MXXNUXUTQGTBGJ-UHFFFAOYSA-N
CSID:14273166, http://www.chemspider.com/Chemical-Structure.14273166.html (accessed 18:37, Apr 24, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.21 (Adapted Stein & Brown method) Melting Pt (deg C): 47.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00552 (Modified Grain method) Subcooled liquid VP: 0.00888 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): 808.3 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 820.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.799E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -5.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8264 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8968 (weeks ) Biowin4 (Primary Survey Model) : 3.7878 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5283 Biowin6 (MITI Non-Linear Model): 0.5757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6867 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): 1.18 Pa (0.00888 mm Hg) Log Koa (Koawin est ): 7.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E-006 Octanol/air (Koa) model: 3.21E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.15E-005 Mackay model : 0.000203 Octanol/air (Koa) model: 0.000257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.1561 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 476.5 Log Koc: 2.678 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.862 (BCF = 7.274) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 2E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4144 hours (172.7 days) Half-Life from Model Lake : 4.533E+004 hours (1889 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.232 2.15 1000 Water 31.1 360 1000 Soil 68.6 720 1000 Sediment 0.113 3.24e+003 0 Persistence Time: 428 hr
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