- Double-bond stereo
2-{4-[(1E)-1-(4-Chlorophenyl)-2-phenyl-1-buten-1-yl]phenoxy}-N,N-dimethylethanamine
CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c2ccc(cc2)Cl)/c3ccccc3
InChI=1S/C26H28ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17H,4,18-19H2,1-3H3/b26-25-
HKUVASGVWSXQDV-QPLCGJKRSA-N
CSID:2300190, http://www.chemspider.com/Chemical-Structure.2300190.html (accessed 09:14, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.90 (Adapted Stein & Brown method) Melting Pt (deg C): 189.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 0.03344 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.773E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -7.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4266 Biowin2 (Non-Linear Model) : 0.0499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8045 (months ) Biowin4 (Primary Survey Model) : 2.8907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1227 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6462 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): 7.84E-006 Pa (5.88E-008 mm Hg) Log Koa (Koawin est ): 14.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.383 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.3802 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 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): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.242E+007 Log Koc: 7.094 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 = 4.649 (BCF = 4.459e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 3.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.543E+006 hours (1.476E+005 days) Half-Life from Model Lake : 3.865E+007 hours (1.61E+006 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.000145 0.0138 1000 Water 1.6 1.44e+003 1000 Soil 30.7 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.54e+003 hr
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