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3-(1H-Imidazol-1-yl)-1-phenyl-1-propanol
C1=CC=C(C=C1)C(CCN2C=CN=C2)O
InChI=1S/C12H14N2O/c15-12(11-4-2-1-3-5-11)6-8-14-9-7-13-10-14/h1-5,7,9-10,12,15H,6,8H2
WNXUJXHLJQCNMZ-UHFFFAOYSA-N
CSID:8166014, http://www.chemspider.com/Chemical-Structure.8166014.html (accessed 01:03, Jul 6, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.03 (Adapted Stein & Brown method) Melting Pt (deg C): 126.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.71E-008 (Modified Grain method) Subcooled liquid VP: 9.91E-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): 1344 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5771.3 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 : 4.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.923E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -7.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9381 Biowin2 (Non-Linear Model) : 0.9549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9342 (weeks ) Biowin4 (Primary Survey Model) : 3.6903 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4264 Biowin6 (MITI Non-Linear Model): 0.4436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5087 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): 0.000132 Pa (9.91E-007 mm Hg) Log Koa (Koawin est ): 9.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0227 Octanol/air (Koa) model: 0.000828 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.645 Octanol/air (Koa) model: 0.0621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.6795 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.484 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 112.9 Log Koc: 2.053 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 = 0.003 (BCF = 1.008) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 4.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.997E+006 hours (8.32E+004 days) Half-Life from Model Lake : 2.178E+007 hours (9.076E+005 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.0155 4.97 1000 Water 25.9 360 1000 Soil 74 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 669 hr
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