2-[(5-Nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
[O-][N+](=O)c1ccc(nc1)Sc3nc2ccccc2n3 CopyCopied
InChI=1S/C12H8N4O2S/c17-16(18)8-5-6-11(13-7-8)19-12-14-9-3-1-2-4-10(9)15-12/h1-7H,(H,14,15) CopyCopied
VNSVXIFNTLTYDL-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2-({5-nitro-2-pyridinyl}sulfanyl)-1H-benzimidazole
79134-13-7 [RN]
NSC302587 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.18 (Adapted Stein & Brown method) Melting Pt (deg C): 218.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-008 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): 103.1 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1365.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.066E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -10.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1583 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2137 (months ) Biowin4 (Primary Survey Model) : 3.3278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2615 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5951 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 12.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 2.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2981 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8499 Log Koc: 3.929 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 = 0.964 (BCF = 9.209) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 4.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252E+009 hours (9.383E+007 days) Half-Life from Model Lake : 2.457E+010 hours (1.024E+009 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.00027 1.28 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.0971 1.3e+004 0 Persistence Time: 2.04e+003 hr
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