- Double-bond stereo
(2E)-N-(2,4-Dimethyl-3-pentanyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide
CC(C)C(C(C)C)NC(=O)/C=C/c1ccc(cc1)C(C)(C)C
InChI=1S/C20H31NO/c1-14(2)19(15(3)4)21-18(22)13-10-16-8-11-17(12-9-16)20(5,6)7/h8-15,19H,1-7H3,(H,21,22)/b13-10+
YVNPAJNLCVPLBH-JLHYYAGUSA-N
CSID:1104891, http://www.chemspider.com/Chemical-Structure.1104891.html (accessed 15:44, Apr 19, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.18 (Adapted Stein & Brown method) Melting Pt (deg C): 158.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-007 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 0.1052 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.392E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -6.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6302 Biowin2 (Non-Linear Model) : 0.4245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2666 (weeks-months) Biowin4 (Primary Survey Model) : 3.4648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0944 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6493 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): 0.000447 Pa (3.35E-006 mm Hg) Log Koa (Koawin est ): 12.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00672 Octanol/air (Koa) model: 0.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.195 Mackay model : 0.35 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.2557 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.9157 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.155E+005 Log Koc: 5.063 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 = 3.861 (BCF = 7260) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 8.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.24E+005 hours (5166 days) Half-Life from Model Lake : 1.353E+006 hours (5.636E+004 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.0284 4.5 1000 Water 3.85 900 1000 Soil 45.6 1.8e+003 1000 Sediment 50.5 8.1e+003 0 Persistence Time: 2.91e+003 hr
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