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- Double-bond stereo
(4E)-N,N-Dimethyl-3-(trimethylsilyl)-4-hexenamide
C/C=C/C(CC(=O)N(C)C)[Si](C)(C)C
InChI=1S/C11H23NOSi/c1-7-8-10(14(4,5)6)9-11(13)12(2)3/h7-8,10H,9H2,1-6H3/b8-7+
VNKBIKYROIFGRF-BQYQJAHWSA-N
CSID:4518454, http://www.chemspider.com/Chemical-Structure.4518454.html (accessed 18:14, Apr 23, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.69 (Adapted Stein & Brown method) Melting Pt (deg C): 42.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00695 (Modified Grain method) Subcooled liquid VP: 0.0101 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): 87.88 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.221E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -4.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8561 Biowin2 (Non-Linear Model) : 0.9352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6734 (weeks-months) Biowin4 (Primary Survey Model) : 3.7453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2175 Biowin6 (MITI Non-Linear Model): 0.0957 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4961 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): 1.35 Pa (0.0101 mm Hg) Log Koa (Koawin est ): 7.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-006 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-005 Mackay model : 0.000178 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2842 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.8842 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 805.8 Log Koc: 2.906 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 = 1.669 (BCF = 46.7) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 4.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1937 hours (80.69 days) Half-Life from Model Lake : 2.125E+004 hours (885.3 days) Removal In Wastewater Treatment: Total removal: 6.45 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0581 1.26 1000 Water 19.3 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.525 8.1e+003 0 Persistence Time: 1.03e+003 hr
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