- Double-bond stereo
(2E)-N-Allyl-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-2-buten-1-amine
CN(CC=C)C/C=C/COc1ccc2c(c1)occ2c3ccc(cc3)Br
InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
KCNKJCHARANTIP-SNAWJCMRSA-N
CSID:394613, http://www.chemspider.com/Chemical-Structure.394613.html (accessed 07:06, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.05 (Adapted Stein & Brown method) Melting Pt (deg C): 200.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-010 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 0.06236 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024874 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 : 1.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.987E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -7.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3676 Biowin2 (Non-Linear Model) : 0.0110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8391 (months ) Biowin4 (Primary Survey Model) : 2.8885 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0080 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1934 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): 8.72E-006 Pa (6.54E-008 mm Hg) Log Koa (Koawin est ): 13.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.4193 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 285.0193 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.760 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.020 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 116.214 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 77.841 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.208E+006 Log Koc: 6.344 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 = 4.370 (BCF = 2.342e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 1.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.361E+005 hours (3.901E+004 days) Half-Life from Model Lake : 1.021E+007 hours (4.255E+005 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 0.00591 0.626 1000 Water 1.82 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 64.7 1.3e+004 0 Persistence Time: 4.52e+003 hr
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