- Double-bond stereo
4-[(1E)-1-{4-[2-(Diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-buten-1-yl]phenol
CC/C(=C(/c1ccc(cc1)O)\c2ccc(cc2)OCCN(CC)CC)/c3ccc(cc3)OC
InChI=1S/C29H35NO3/c1-5-28(22-10-16-26(32-4)17-11-22)29(23-8-14-25(31)15-9-23)24-12-18-27(19-13-24)33-21-20-30(6-2)7-3/h8-19,31H,5-7,20-21H2,1-4H3/b29-28+
WVWQRKRKQFHIQL-ZQHSETAFSA-N
CSID:2302724, http://www.chemspider.com/Chemical-Structure.2302724.html (accessed 15:06, Apr 19, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.90 (Adapted Stein & Brown method) Melting Pt (deg C): 235.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.88E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-010 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): 0.08106 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.700E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -12.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7098 Biowin2 (Non-Linear Model) : 0.4659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8998 (months ) Biowin4 (Primary Survey Model) : 3.1108 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1037 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1355 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 19.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 9.57E+006 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 = 304.9545 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.253 Min 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 Reaction With Nitrate Radicals May Be Important! 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 : 3.3E+007 Log Koc: 7.519 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 = 4.602 (BCF = 3.997e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 4.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+011 hours (1.057E+010 days) Half-Life from Model Lake : 2.769E+012 hours (1.154E+011 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 6.03e-005 0.0138 1000 Water 1.46 1.44e+003 1000 Soil 38.1 2.88e+003 1000 Sediment 60.4 1.3e+004 0 Persistence Time: 5.32e+003 hr
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