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- Double-bond stereo
(4E,8E)-11-(1,3-Dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)-4,8-undecadien-1-amine
CC1=C(C2(C(O2)CC1)C)CC/C(=C/CC/C=C(\C)/CCCN(C)CCCC(C)C)/C
InChI=1S/C28H49NO/c1-22(2)12-10-20-29(7)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)30-27/h13-14,22,27H,8-12,15-21H2,1-7H3/b23-13+,24-14+
JIEIFHBVEWZBDH-RNIAWFEPSA-N
CSID:4982517, http://www.chemspider.com/Chemical-Structure.4982517.html (accessed 17:29, Apr 25, 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) = 10.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.50 (Adapted Stein & Brown method) Melting Pt (deg C): 171.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 6.35E-007 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): 5.283e-005 log Kow used: 10.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.029E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.16 (KowWin est) Log Kaw used: -2.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1869 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8049 (months ) Biowin4 (Primary Survey Model) : 2.7968 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0297 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6408 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): 8.47E-005 Pa (6.35E-007 mm Hg) Log Koa (Koawin est ): 13.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0354 Octanol/air (Koa) model: 2.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.561 Mackay model : 0.739 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 389.6016 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.767 Min Ozone Reaction: OVERALL Ozone Rate Constant = 134.059372 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.310 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.524E+006 Log Koc: 6.547 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.216E+008 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.851E+007 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.057 seconds [cis-isomer] Ka Half-Life at pH 7: 0.243 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.16 (estimated) Volatilization from Water: Henry LC: 3.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 40.34 hours (1.681 days) Half-Life from Model Lake : 611 hours (25.46 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0016 0.156 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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