Try beta.chemspider
- Double-bond stereo
1-{1-[(2E)-3-Phenyl-2-propen-1-yl]-1H-benzimidazol-2-yl}ethanol
CC(c1nc2ccccc2n1C/C=C/c3ccccc3)O
InChI=1S/C18H18N2O/c1-14(21)18-19-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-12,14,21H,13H2,1H3/b10-7+
OHNGNSRKAPGHGA-JXMROGBWSA-N
CSID:4454629, http://www.chemspider.com/Chemical-Structure.4454629.html (accessed 13:38, Apr 23, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.71 (Adapted Stein & Brown method) Melting Pt (deg C): 187.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-011 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 10.13 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.964 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 : 2.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.111E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -8.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9018 Biowin2 (Non-Linear Model) : 0.8779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7660 (weeks ) Biowin4 (Primary Survey Model) : 3.5805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1716 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1606 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 12.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 1.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.6732 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 159.2732 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.806 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 : 3903 Log Koc: 3.591 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 = 1.543 (BCF = 34.91) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 2.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.971E+007 hours (1.655E+006 days) Half-Life from Model Lake : 4.332E+008 hours (1.805E+007 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.0857 1.19 1000 Water 21.9 360 1000 Soil 76.4 720 1000 Sediment 1.67 3.24e+003 0 Persistence Time: 530 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight