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2-(1H-Imidazol-1-ylmethyl)-2-phenylhexanenitrile
CCCCC(Cn1ccnc1)(C#N)c2ccccc2
InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3
OQOULEWDDRNBSG-UHFFFAOYSA-N
CSID:39671, http://www.chemspider.com/Chemical-Structure.39671.html (accessed 14:36, Apr 24, 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) = 3.68 Log Kow (Exper. database match) = 2.94 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.70 (Adapted Stein & Brown method) Melting Pt (deg C): 158.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-008 (Modified Grain method) MP (exp database): 160-162 deg C Subcooled liquid VP: 2.19E-006 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): 37.98 log Kow used: 2.94 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.935E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (exp database) Log Kaw used: -6.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9865 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6652 (weeks-months) Biowin4 (Primary Survey Model) : 3.5375 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3615 Biowin6 (MITI Non-Linear Model): 0.1890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3367 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): 0.000292 Pa (2.19E-006 mm Hg) Log Koa (Koawin est ): 9.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0103 Octanol/air (Koa) model: 0.000471 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.271 Mackay model : 0.451 Octanol/air (Koa) model: 0.0363 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5868 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7650 Log Koc: 3.884 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 = 1.564 (BCF = 36.63) log Kow used: 2.94 (expkow database) Volatilization from Water: Henry LC: 1.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.396E+004 hours (3498 days) Half-Life from Model Lake : 9.16E+005 hours (3.817E+004 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0795 5.63 1000 Water 15.3 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 1.43e+003 hr
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