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- Double-bond stereo
(2E)-N-[1-(Dimethylamino)-1-oxo-2-butanyl]-N-propyl-2-butenamide
CCCN(C(CC)C(=O)N(C)C)C(=O)/C=C/C
InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+
CYZWCBZIBJLKCV-RMKNXTFCSA-N
CSID:4520360, http://www.chemspider.com/Chemical-Structure.4520360.html (accessed 03:12, Apr 27, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.22 (Adapted Stein & Brown method) Melting Pt (deg C): 122.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-006 (Modified Grain method) BP (exp database): 129 @ 0.25 mm Hg deg C Subcooled liquid VP: 7.14E-005 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): 1255 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.950E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -6.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0534 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5596 (weeks-months) Biowin4 (Primary Survey Model) : 3.9118 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3624 Biowin6 (MITI Non-Linear Model): 0.2145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9325 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): 0.00952 Pa (7.14E-005 mm Hg) Log Koa (Koawin est ): 8.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000315 Octanol/air (Koa) model: 6.81E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0113 Mackay model : 0.0246 Octanol/air (Koa) model: 0.00542 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1649 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.8249 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.883 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.812 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): 0.0179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 565 Log Koc: 2.752 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 = 0.498 (BCF = 3.146) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 3.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.837E+005 hours (1.182E+004 days) Half-Life from Model Lake : 3.095E+006 hours (1.289E+005 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.0315 3.49 1000 Water 32.8 900 1000 Soil 67.1 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.11e+003 hr
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