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4-({[3,5-Dimethyl-4-(methylsulfanyl)phenoxy]carbonyl}amino)butanoic acid
O=C(O)CCCNC(=O)Oc1cc(c(SC)c(c1)C)C
InChI=1S/C14H19NO4S/c1-9-7-11(8-10(2)13(9)20-3)19-14(18)15-6-4-5-12(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
HZKUEMFRUVOFKX-UHFFFAOYSA-N
CSID:8979267, http://www.chemspider.com/Chemical-Structure.8979267.html (accessed 08:40, Jun 28, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.27 (Adapted Stein & Brown method) Melting Pt (deg C): 176.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-008 (Modified Grain method) Subcooled liquid VP: 1.43E-006 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): 70.53 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.136E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8675 Biowin2 (Non-Linear Model) : 0.8310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7102 (weeks-months) Biowin4 (Primary Survey Model) : 3.8608 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2132 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0868 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 15.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8607 E-12 cm3/molecule-sec Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.379 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.87 Log Koc: 1.762 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.153E+000 L/mol-sec Kb Half-Life at pH 8: 3.726 days Kb Half-Life at pH 7: 37.263 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.776E+010 hours (2.823E+009 days) Half-Life from Model Lake : 7.392E+011 hours (3.08E+010 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 1.98e-007 10.8 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.356 8.1e+003 0 Persistence Time: 1.8e+003 hr
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