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- Double-bond stereo
(2E)-2-Benzylidene-6-[(dimethylamino)methyl]-1-(2-fluoro-6-methylbenzyl)cyclohexanol
Fc1cccc(c1CC3(O)/C(=C/c2ccccc2)CCCC3CN(C)C)C
InChI=1S/C24H30FNO/c1-18-9-7-14-23(25)22(18)16-24(27)20(15-19-10-5-4-6-11-19)12-8-13-21(24)17-26(2)3/h4-7,9-11,14-15,21,27H,8,12-13,16-17H2,1-3H3/b20-15+
GJBYNLOWBSHZRD-HMMYKYKNSA-N
CSID:8123014, http://www.chemspider.com/Chemical-Structure.8123014.html (accessed 08:57, Jun 5, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.01 (Adapted Stein & Brown method) Melting Pt (deg C): 178.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-010 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 0.2457 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.031E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -9.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3892 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3855 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7574 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2015 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1391 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): 8.11E-007 Pa (6.08E-009 mm Hg) Log Koa (Koawin est ): 15.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.7 Octanol/air (Koa) model: 418 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.6682 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.885E+005 Log Koc: 5.589 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 = 4.082 (BCF = 1.207e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 2.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.817E+007 hours (2.007E+006 days) Half-Life from Model Lake : 5.255E+008 hours (2.19E+007 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.002 0.797 1000 Water 1.15 4.32e+003 1000 Soil 51.3 8.64e+003 1000 Sediment 47.6 3.89e+004 0 Persistence Time: 1.11e+004 hr
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