Try beta.chemspider
2,2'-Carbonylbis(1H-benzimidazole-6-carboximidamide)
[H]/N=C(\N)/c1cc2[nH]c(nc2cc1)C(=O)c3nc4c([nH]3)cc(cc4)/C(=N/[H])/N
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
VVVXDHROXQUONB-UHFFFAOYSA-N
CSID:2194, http://www.chemspider.com/Chemical-Structure.2194.html (accessed 11:44, 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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.63 (Adapted Stein & Brown method) Melting Pt (deg C): 294.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-016 (Modified Grain method) Subcooled liquid VP: 7.94E-013 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): 133.6 log Kow used: -0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28399 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 : 1.04E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.736E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.86 (KowWin est) Log Kaw used: -23.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5895 Biowin2 (Non-Linear Model) : 0.0861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4113 (weeks-months) Biowin4 (Primary Survey Model) : 3.3258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1512 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1284 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): 1.06E-010 Pa (7.94E-013 mm Hg) Log Koa (Koawin est ): 22.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+004 Octanol/air (Koa) model: 7.96E+009 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 = 114.5575 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 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 : 6317 Log Koc: 3.801 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: -0.86 (estimated) Volatilization from Water: Henry LC: 1.04E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+022 hours (4.365E+020 days) Half-Life from Model Lake : 1.143E+023 hours (4.762E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.56e-012 2.24 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight