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- Double-bond stereo
2-[(6-Ethyl-5-phenyl-11,12-dihydrodibenzo[a,e][8]annulen-2-yl)oxy]-N,N-dimethylethanamine
CC/C/1=C(/c2ccc(cc2CCc3c1cccc3)OCCN(C)C)\c4ccccc4
InChI=1S/C28H31NO/c1-4-25-26-13-9-8-10-21(26)14-15-23-20-24(30-19-18-29(2)3)16-17-27(23)28(25)22-11-6-5-7-12-22/h5-13,16-17,20H,4,14-15,18-19H2,1-3H3/b28-25-
HPCWMMVNUPUQNG-FVDSYPCUSA-N
CSID:10152712, http://www.chemspider.com/Chemical-Structure.10152712.html (accessed 03:24, May 20, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.68 (Adapted Stein & Brown method) Melting Pt (deg C): 210.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-010 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 0.02529 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.881E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1884 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0043 (months ) Biowin4 (Primary Survey Model) : 2.9128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3479 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7598 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): 4.71E-006 Pa (3.53E-008 mm Hg) Log Koa (Koawin est ): 13.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.637 Octanol/air (Koa) model: 7.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 509.1276 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.126 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4932.089844 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.335 Min Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.708E+006 Log Koc: 6.569 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 = 4.604 (BCF = 4.021e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.648E+004 hours (4020 days) Half-Life from Model Lake : 1.053E+006 hours (4.386E+004 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 5.79e-005 0.00552 1000 Water 1.53 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.58e+003 hr
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