Try beta.chemspider
6-(4-Methyl-1-piperazinyl)-2'-(4-propoxyphenyl)-1H,3'H-2,5'-bibenzimidazole
CCCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C
InChI=1S/C28H30N6O/c1-3-16-35-22-8-4-19(5-9-22)27-29-23-10-6-20(17-25(23)31-27)28-30-24-11-7-21(18-26(24)32-28)34-14-12-33(2)13-15-34/h4-11,17-18H,3,12-16H2,1-2H3,(H,29,31)(H,30,32)
CMZLMVLQQIBYIC-UHFFFAOYSA-N
CSID:168004, http://www.chemspider.com/Chemical-Structure.168004.html (accessed 15:01, Apr 26, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.76 (Adapted Stein & Brown method) Melting Pt (deg C): 324.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-018 (Modified Grain method) Subcooled liquid VP: 1.51E-014 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): 0.06944 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.614E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -17.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2468 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6003 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6757 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3897 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6771 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): 2.01E-012 Pa (1.51E-014 mm Hg) Log Koa (Koawin est ): 22.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+006 Octanol/air (Koa) model: 5.73E+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 = 335.8074 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.933 Min 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 : 3.565E+006 Log Koc: 6.552 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 = 3.019 (BCF = 1044) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 7.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+016 hours (7.443E+014 days) Half-Life from Model Lake : 1.949E+017 hours (8.119E+015 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 1.65e-005 0.764 1000 Water 3.17 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 9.08e+003 hr
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