- Double-bond stereo
(3E)-4-{4-[2-(Dimethylamino)ethoxy]phenyl}-3,4-diphenyl-3-buten-1-ol
CN(C)CCOc1ccc(cc1)/C(=C(\CCO)/c2ccccc2)/c3ccccc3
InChI=1S/C26H29NO2/c1-27(2)18-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-19-28)21-9-5-3-6-10-21/h3-16,28H,17-20H2,1-2H3/b26-25+
XIWBHBPMBIXYBK-OCEACIFDSA-N
CSID:5016236, http://www.chemspider.com/Chemical-Structure.5016236.html (accessed 05:40, Mar 29, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.66 (Adapted Stein & Brown method) Melting Pt (deg C): 204.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-012 (Modified Grain method) Subcooled liquid VP: 8.22E-011 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): 2.752 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.908E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -12.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9046 Biowin2 (Non-Linear Model) : 0.9044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2339 (months ) Biowin4 (Primary Survey Model) : 3.2170 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1443 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8828 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): 1.1E-008 Pa (8.22E-011 mm Hg) Log Koa (Koawin est ): 17.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 274 Octanol/air (Koa) model: 2.54E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.1323 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1965.599854 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.840 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.278E+005 Log Koc: 5.631 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 = 2.375 (BCF = 237.2) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.028E+010 hours (2.928E+009 days) Half-Life from Model Lake : 7.667E+011 hours (3.194E+010 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.000245 0.0138 1000 Water 9.23 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 19.8 1.3e+004 0 Persistence Time: 2.25e+003 hr
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