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1-(2-Phenoxyethyl)-2-propyl-1H-benzimidazole
CCCc1nc2ccccc2n1CCOc3ccccc3
InChI=1S/C18H20N2O/c1-2-8-18-19-16-11-6-7-12-17(16)20(18)13-14-21-15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3
IJDDPIGUOCEBPO-UHFFFAOYSA-N
CSID:618809, http://www.chemspider.com/Chemical-Structure.618809.html (accessed 07:23, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.48 (Adapted Stein & Brown method) Melting Pt (deg C): 172.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-008 (Modified Grain method) Subcooled liquid VP: 5.36E-007 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): 0.7855 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.514E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -5.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9287 Biowin2 (Non-Linear Model) : 0.9747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4686 (weeks-months) Biowin4 (Primary Survey Model) : 3.4567 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.1212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2500 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): 7.15E-005 Pa (5.36E-007 mm Hg) Log Koa (Koawin est ): 10.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.042 Octanol/air (Koa) model: 0.00753 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.603 Mackay model : 0.771 Octanol/air (Koa) model: 0.376 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.7003 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.43E+004 Log Koc: 4.535 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 = 3.184 (BCF = 1527) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 8.74E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+004 hours (467.4 days) Half-Life from Model Lake : 1.225E+005 hours (5105 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.24 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 0.0592 2.08 1000 Water 11 900 1000 Soil 61.6 1.8e+003 1000 Sediment 27.4 8.1e+003 0 Persistence Time: 1.51e+003 hr
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