Try beta.chemspider
3-(3-Methyl-2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoic acid
Cn1c2ccccc2n(c1=S)CCC(=O)O
InChI=1S/C11H12N2O2S/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
MSSKJZNLJOAGRP-UHFFFAOYSA-N
CSID:671801, http://www.chemspider.com/Chemical-Structure.671801.html (accessed 21:09, May 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.02 (Adapted Stein & Brown method) Melting Pt (deg C): 175.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-008 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 774.5 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1641 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 : 9.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.798E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -7.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9179 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9874 (weeks ) Biowin4 (Primary Survey Model) : 4.0978 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4491 Biowin6 (MITI Non-Linear Model): 0.2857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0457 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): 0.00034 Pa (2.55E-006 mm Hg) Log Koa (Koawin est ): 9.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00882 Octanol/air (Koa) model: 0.00129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.414 Octanol/air (Koa) model: 0.0938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.3304 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.29 (estimated) Volatilization from Water: Henry LC: 9.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.945E+005 hours (4.144E+004 days) Half-Life from Model Lake : 1.085E+007 hours (4.52E+005 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.02 1.2 1000 Water 21.4 360 1000 Soil 78.5 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 667 hr
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