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[4-(4-Fluorophenyl)-2,6-diisopropyl-5-propyl-3-pyridinyl]methanol
CCCc1c(c(c(nc1C(C)C)C(C)C)CO)c2ccc(cc2)F
InChI=1S/C21H28FNO/c1-6-7-17-19(15-8-10-16(22)11-9-15)18(12-24)21(14(4)5)23-20(17)13(2)3/h8-11,13-14,24H,6-7,12H2,1-5H3
CGERYLIZDURBOY-UHFFFAOYSA-N
CSID:13614476, http://www.chemspider.com/Chemical-Structure.13614476.html (accessed 02:11, May 20, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.98 (Adapted Stein & Brown method) Melting Pt (deg C): 165.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-010 (Modified Grain method) Subcooled liquid VP: 1.96E-008 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): 0.03477 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-010 atm-m3/mole Group Method: 2.39E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.702E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -8.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0511 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7854 (months ) Biowin4 (Primary Survey Model) : 3.2910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1695 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5645 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): 2.61E-006 Pa (1.96E-008 mm Hg) Log Koa (Koawin est ): 14.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 62.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1245 E-12 cm3/molecule-sec Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.465E+005 Log Koc: 5.166 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 = 3.496 (BCF = 3130) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 2.39E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.446E+006 hours (1.853E+005 days) Half-Life from Model Lake : 4.851E+007 hours (2.021E+006 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.0227 15.9 1000 Water 1.91 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 53.3 1.3e+004 0 Persistence Time: 5.34e+003 hr
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