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4-{[(Carboxymethyl)sulfanyl]methyl}-5-isobutyl-2-methyl-3-furoic acid
Cc1c(c(c(o1)CC(C)C)CSCC(=O)O)C(=O)O
InChI=1S/C13H18O5S/c1-7(2)4-10-9(5-19-6-11(14)15)12(13(16)17)8(3)18-10/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17)
JUYSPPGEGSYUSI-UHFFFAOYSA-N
CSID:3633802, http://www.chemspider.com/Chemical-Structure.3633802.html (accessed 22:39, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.70 (Adapted Stein & Brown method) Melting Pt (deg C): 183.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-008 (Modified Grain method) Subcooled liquid VP: 9.36E-007 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): 29.25 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.641E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -11.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9701 Biowin2 (Non-Linear Model) : 0.9594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8692 (weeks ) Biowin4 (Primary Survey Model) : 3.6909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3480 Biowin6 (MITI Non-Linear Model): 0.1500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4885 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): 0.000125 Pa (9.36E-007 mm Hg) Log Koa (Koawin est ): 15.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.024 Octanol/air (Koa) model: 948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.465 Mackay model : 0.658 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0101 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3667 Log Koc: 3.564 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 = 0.500 (BCF = 3.162) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 2.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.669E+010 hours (1.529E+009 days) Half-Life from Model Lake : 4.003E+011 hours (1.668E+010 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 1.02e-006 1.86 1000 Water 16 360 1000 Soil 83.1 720 1000 Sediment 0.929 3.24e+003 0 Persistence Time: 787 hr
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