2-[5-(4-Carbamimidoylphenyl)-2-furyl]-1H-benzimidazole-6-carboximidamide
[H]/N=C(/c1ccc(cc1)c2ccc(o2)c3[nH]c4cc(ccc4n3)/C(=N/[H])/N)\N
InChI=1S/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)
LXJNJISEUJIGFP-UHFFFAOYSA-N
CSID:404795, http://www.chemspider.com/Chemical-Structure.404795.html (accessed 12:52, Nov 28, 2023)
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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.43 (Adapted Stein & Brown method) Melting Pt (deg C): 289.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-015 (Modified Grain method) Subcooled liquid VP: 1.48E-012 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): 263.6 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.957E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -17.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5836 Biowin2 (Non-Linear Model) : 0.1322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4381 (weeks-months) Biowin4 (Primary Survey Model) : 3.3509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2384 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 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): 1.97E-010 Pa (1.48E-012 mm Hg) Log Koa (Koawin est ): 19.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+004 Octanol/air (Koa) model: 1.07E+007 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 = 161.5282 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.15E+006 Log Koc: 6.061 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 = 0.567 (BCF = 3.689) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 2.5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.346E+016 hours (1.811E+015 days) Half-Life from Model Lake : 4.741E+017 hours (1.975E+016 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 3.46e-007 1.59 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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