Try beta.chemspider
2,2'-(1,2-Ethanediyl)bis(1H-benzimidazole-6-carboximidamide)
[H]/N=C(\N)/c1cc2[nH]c(nc2cc1)CCc3nc4c([nH]3)cc(cc4)/C(=N/[H])/N
InChI=1S/C18H18N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-4,7-8H,5-6H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)
KIYLEUCIWFUYOC-UHFFFAOYSA-N
CSID:119478, http://www.chemspider.com/Chemical-Structure.119478.html (accessed 23:49, May 2, 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) = 0.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.57 (Adapted Stein & Brown method) Melting Pt (deg C): 289.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-015 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 119.1 log Kow used: 0.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 206 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 : 3.42E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.003E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.74 (KowWin est) Log Kaw used: -20.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6920 Biowin2 (Non-Linear Model) : 0.3195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2840 (weeks-months) Biowin4 (Primary Survey Model) : 3.2109 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3805 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0199 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): 2.08E-010 Pa (1.56E-012 mm Hg) Log Koa (Koawin est ): 21.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+004 Octanol/air (Koa) model: 9.64E+008 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 = 244.2976 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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 : 1.221E+005 Log Koc: 5.087 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: 0.74 (estimated) Volatilization from Water: Henry LC: 3.42E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.186E+019 hours (1.328E+018 days) Half-Life from Model Lake : 3.476E+020 hours (1.448E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.51e-010 1.05 1000 Water 43 900 1000 Soil 56.9 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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