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- Double-bond stereo
{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}methanol
c1ccc(cc1)/C=C/Cn2c3ccccc3nc2CO
InChI=1S/C17H16N2O/c20-13-17-18-15-10-4-5-11-16(15)19(17)12-6-9-14-7-2-1-3-8-14/h1-11,20H,12-13H2/b9-6+
FTGAEBIFEZHSRQ-RMKNXTFCSA-N
CSID:792445, http://www.chemspider.com/Chemical-Structure.792445.html (accessed 17:42, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.85 (Adapted Stein & Brown method) Melting Pt (deg C): 187.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-011 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 27.67 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.331E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -9.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9085 Biowin2 (Non-Linear Model) : 0.8977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7970 (weeks ) Biowin4 (Primary Survey Model) : 3.6007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1998 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 12.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 0.706 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.0307 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 159.6307 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2473 Log Koc: 3.393 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 = 1.221 (BCF = 16.65) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.118E+007 hours (2.132E+006 days) Half-Life from Model Lake : 5.583E+008 hours (2.326E+007 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0794 1.19 1000 Water 21.9 360 1000 Soil 77.3 720 1000 Sediment 0.705 3.24e+003 0 Persistence Time: 539 hr
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