Try beta.chemspider
- Double-bond stereo
1-[2-(4-Methylphenoxy)ethyl]-2-[(E)-2-phenylvinyl]-1H-benzimidazole
Cc1ccc(cc1)OCCn2c3ccccc3nc2/C=C/c4ccccc4
InChI=1S/C24H22N2O/c1-19-11-14-21(15-12-19)27-18-17-26-23-10-6-5-9-22(23)25-24(26)16-13-20-7-3-2-4-8-20/h2-16H,17-18H2,1H3/b16-13+
BISWTLZVOHMIIC-DTQAZKPQSA-N
CSID:4454438, http://www.chemspider.com/Chemical-Structure.4454438.html (accessed 13:38, May 4, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.20 (Adapted Stein & Brown method) Melting Pt (deg C): 229.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 0.01364 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.146E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8935 Biowin2 (Non-Linear Model) : 0.9309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3049 (weeks-months) Biowin4 (Primary Survey Model) : 3.3498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1124 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4751 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): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 13.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 20.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.8525 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.4525 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.996 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.211E+006 Log Koc: 6.083 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 = 4.377 (BCF = 2.38e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.669E+005 hours (4.029E+004 days) Half-Life from Model Lake : 1.055E+007 hours (4.395E+005 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.016 1.04 1000 Water 2.51 900 1000 Soil 30.9 1.8e+003 1000 Sediment 66.6 8.1e+003 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight