2-(11-Phenylundecyl)-1H-benzimidazole
c1ccc(cc1)CCCCCCCCCCCc2[nH]c3ccccc3n2
InChI=1S/C24H32N2/c1(2-4-6-9-15-21-16-10-8-11-17-21)3-5-7-12-20-24-25-22-18-13-14-19-23(22)26-24/h8,10-11,13-14,16-19H,1-7,9,12,15,20H2,(H,25,26)
SEABCWSZJAEUCF-UHFFFAOYSA-N
CSID:2350075, http://www.chemspider.com/Chemical-Structure.2350075.html (accessed 19:32, 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) = 8.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.45 (Adapted Stein & Brown method) Melting Pt (deg C): 230.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-011 (Modified Grain method) Subcooled liquid VP: 1.91E-009 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): 0.0004234 log Kow used: 8.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.684e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.40 (KowWin est) Log Kaw used: -4.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8190 Biowin2 (Non-Linear Model) : 0.7336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3013 (weeks-months) Biowin4 (Primary Survey Model) : 3.2127 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0826 Biowin6 (MITI Non-Linear Model): 0.0553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1857 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): 2.55E-007 Pa (1.91E-009 mm Hg) Log Koa (Koawin est ): 13.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.8 Octanol/air (Koa) model: 2.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3147 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.357E+006 Log Koc: 6.526 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 = 1.391 (BCF = 24.61) log Kow used: 8.40 (estimated) Volatilization from Water: Henry LC: 5.55E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1971 hours (82.14 days) Half-Life from Model Lake : 2.166E+004 hours (902.6 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0313 2.35 1000 Water 1.88 900 1000 Soil 29.4 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.18e+003 hr
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