- Double-bond stereo
(2E)-N-[3-(3,3'-Bithiophen-5-ylmethoxy)benzyl]-N-ethyl-6,6-dimethyl-2-hepten-4-yn-1-amine
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3
InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
KIRGLCXNEVICOG-SOFGYWHQSA-N
CSID:4947251, http://www.chemspider.com/Chemical-Structure.4947251.html (accessed 20:09, Apr 18, 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) = 8.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.89 (Adapted Stein & Brown method) Melting Pt (deg C): 238.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-012 (Modified Grain method) Subcooled liquid VP: 1.09E-009 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): 0.001202 log Kow used: 8.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0003074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.673E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.32 (KowWin est) Log Kaw used: -7.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2762 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6804 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3722 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6819 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 16.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 4.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.8242 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 315.7042 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.181 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.393 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.5E+007 Log Koc: 7.544 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 = 3.004 (BCF = 1010) log Kow used: 8.32 (estimated) Volatilization from Water: Henry LC: 2.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.548E+006 hours (1.895E+005 days) Half-Life from Model Lake : 4.961E+007 hours (2.067E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00349 0.825 1000 Water 0.747 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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