- Double-bond stereo
2-{4-[(E)-2-Bromo-1,2-diphenylvinyl]phenoxy}-N,N-diethylethanamine
CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Br)/c3ccccc3
InChI=1S/C26H28BrNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
QVNPOANIYSLBNC-OCEACIFDSA-N
CSID:2301356, http://www.chemspider.com/Chemical-Structure.2301356.html (accessed 01:06, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.82 (Adapted Stein & Brown method) Melting Pt (deg C): 201.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-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): 0.03223 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0069031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.873E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -8.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6698 Biowin2 (Non-Linear Model) : 0.0147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9638 (months ) Biowin4 (Primary Survey Model) : 3.0322 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1072 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6565 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 ): 15.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 346 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 = 173.5999 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 42.335999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.980 Min 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 : 1.482E+007 Log Koc: 7.171 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 = 4.412 (BCF = 2.585e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 7.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.639E+007 hours (6.83E+005 days) Half-Life from Model Lake : 1.788E+008 hours (7.451E+006 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.0033 0.451 1000 Water 1.7 1.44e+003 1000 Soil 35.7 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 4.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight