- Double-bond stereo
(2E)-4-(Trimethylammonio)-2-butenoate
C[N+](C)(C)C/C=C/C(=O)[O-]
InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+
GUYHPGUANSLONG-SNAWJCMRSA-N
CSID:4575319, http://www.chemspider.com/Chemical-Structure.4575319.html (accessed 11:02, Dec 6, 2023)
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) = -4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.72 (Adapted Stein & Brown method) Melting Pt (deg C): 174.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-008 (Modified Grain method) Subcooled liquid VP: 2.9E-006 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): 1e+006 log Kow used: -4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4393.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.548E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.16 (KowWin est) Log Kaw used: -14.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7516 Biowin2 (Non-Linear Model) : 0.8326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2451 (weeks ) Biowin4 (Primary Survey Model) : 4.0253 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5181 Biowin6 (MITI Non-Linear Model): 0.5738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2254 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000387 Pa (2.9E-006 mm Hg) Log Koa (Koawin est ): 10.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00776 Octanol/air (Koa) model: 0.0162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.219 Mackay model : 0.383 Octanol/air (Koa) model: 0.564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7406 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.4006 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.920 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.295 Log Koc: 0.724 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 = 0.500 (BCF = 3.162) log Kow used: -4.16 (estimated) Volatilization from Water: Henry LC: 2.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.736E+013 hours (1.14E+012 days) Half-Life from Model Lake : 2.984E+014 hours (1.243E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.27e-010 6.75 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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