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3-[5-(Dimethylsulfamoyl)-1-methyl-1H-benzimidazol-2-yl]propanoic acid
Cn1c2ccc(cc2nc1CCC(=O)O)S(=O)(=O)N(C)C
InChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
TYQLURJFXMSFSW-UHFFFAOYSA-N
CSID:3077289, http://www.chemspider.com/Chemical-Structure.3077289.html (accessed 09:24, May 13, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.18 (Adapted Stein & Brown method) Melting Pt (deg C): 225.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-011 (Modified Grain method) Subcooled liquid VP: 5.28E-009 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): 2841 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3427.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.350E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -11.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7267 Biowin2 (Non-Linear Model) : 0.4521 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8009 (weeks ) Biowin4 (Primary Survey Model) : 3.7156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0134 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4021 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): 7.04E-007 Pa (5.28E-009 mm Hg) Log Koa (Koawin est ): 13.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26 Octanol/air (Koa) model: 2.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5876 E-12 cm3/molecule-sec Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.6 Log Koc: 1.932 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: 1.13 (estimated) Volatilization from Water: Henry LC: 3.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.208E+010 hours (1.337E+009 days) Half-Life from Model Lake : 3.5E+011 hours (1.458E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000179 13.8 1000 Water 33.4 360 1000 Soil 66.5 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 618 hr
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