2'-(4-Carbamimidoylphenyl)-1H,3'H-2,5'-bibenzimidazole-6-carboximidamide
[H]/N=C(/c1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)/C(=N/[H])/N)\N
InChI=1S/C22H18N8/c23-19(24)11-1-3-12(4-2-11)21-27-16-8-6-14(10-18(16)29-21)22-28-15-7-5-13(20(25)26)9-17(15)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
YEJMAZMIHIFTFO-UHFFFAOYSA-N
CSID:395962, http://www.chemspider.com/Chemical-Structure.395962.html (accessed 01:13, Apr 19, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.68 (Adapted Stein & Brown method) Melting Pt (deg C): 330.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-018 (Modified Grain method) Subcooled liquid VP: 6.35E-015 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): 13.02 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.494 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 : 1.71E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.770E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -22.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5598 Biowin2 (Non-Linear Model) : 0.0696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months) Biowin4 (Primary Survey Model) : 3.2787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3791 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1182 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): 8.47E-013 Pa (6.35E-015 mm Hg) Log Koa (Koawin est ): 23.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+006 Octanol/air (Koa) model: 1.16E+011 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 = 155.9433 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 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 : 1.384E+006 Log Koc: 6.141 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 = 0.468 (BCF = 2.939) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.71E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.8E+020 hours (2.833E+019 days) Half-Life from Model Lake : 7.418E+021 hours (3.091E+020 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 7.56e-009 1.65 1000 Water 32.5 900 1000 Soil 67.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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