Try beta.chemspider
3-[(4,5-Diphenyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
c1ccc(cc1)c2c(nc([nH]2)SCCC(=O)O)c3ccccc3
InChI=1S/C18H16N2O2S/c21-15(22)11-12-23-18-19-16(13-7-3-1-4-8-13)17(20-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)(H,21,22)
JUDBPWPPVSRQPK-UHFFFAOYSA-N
CSID:771133, http://www.chemspider.com/Chemical-Structure.771133.html (accessed 19:56, May 10, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.13 (Adapted Stein & Brown method) Melting Pt (deg C): 258.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-013 (Modified Grain method) Subcooled liquid VP: 8.25E-011 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): 3.307 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.007E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9220 Biowin2 (Non-Linear Model) : 0.9336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8909 (weeks ) Biowin4 (Primary Survey Model) : 3.7751 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1092 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5569 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): 1.1E-008 Pa (8.25E-011 mm Hg) Log Koa (Koawin est ): 17.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 273 Octanol/air (Koa) model: 2.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.1171 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.416 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7624 Log Koc: 3.882 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: 4.47 (estimated) Volatilization from Water: Henry LC: 6.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.655E+011 hours (6.898E+009 days) Half-Life from Model Lake : 1.806E+012 hours (7.525E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00199 4.83 1000 Water 14.9 360 1000 Soil 79.8 720 1000 Sediment 5.32 3.24e+003 0 Persistence Time: 821 hr
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