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- Double-bond stereo
(2E)-4-(Dimethylamino)-2-butenoic acid
CN(C)C/C=C/C(=O)O
InChI=1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+
ITGIYLMMAABTHC-ONEGZZNKSA-N
CSID:10669262, http://www.chemspider.com/Chemical-Structure.10669262.html (accessed 07:57, Apr 26, 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) = -1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.17 (Adapted Stein & Brown method) Melting Pt (deg C): 242.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method) Subcooled liquid VP: 5.88E-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: -1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5952e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.419E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.64 (KowWin est) Log Kaw used: -8.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5535 Biowin2 (Non-Linear Model) : 0.4001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0235 (weeks ) Biowin4 (Primary Survey Model) : 3.7590 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4868 Biowin6 (MITI Non-Linear Model): 0.4055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3322 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): 0.000784 Pa (5.88E-006 mm Hg) Log Koa (Koawin est ): 6.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00383 Octanol/air (Koa) model: 6.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.234 Octanol/air (Koa) model: 4.91E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.4758 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.1358 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.282 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): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.938 Log Koc: 0.694 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: -1.64 (estimated) Volatilization from Water: Henry LC: 2.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.971E+006 hours (1.238E+005 days) Half-Life from Model Lake : 3.241E+007 hours (1.35E+006 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 0.00644 2.5 1000 Water 39.2 360 1000 Soil 60.8 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 572 hr
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