- Double-bond stereo
(2E)-3-(4-Methoxyphenyl)-N-(2-methylcyclohexyl)acrylamide
CC1CCCCC1NC(=O)/C=C/c2ccc(cc2)OC
InChI=1S/C17H23NO2/c1-13-5-3-4-6-16(13)18-17(19)12-9-14-7-10-15(20-2)11-8-14/h7-13,16H,3-6H2,1-2H3,(H,18,19)/b12-9+
BJJSFTWTEMKGGM-FMIVXFBMSA-N
CSID:4648753, http://www.chemspider.com/Chemical-Structure.4648753.html (accessed 14:05, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.80 (Adapted Stein & Brown method) Melting Pt (deg C): 165.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-008 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 6.011 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.752E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -8.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9595 Biowin2 (Non-Linear Model) : 0.9831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4827 (weeks-months) Biowin4 (Primary Survey Model) : 3.7359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3706 Biowin6 (MITI Non-Linear Model): 0.1308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6428 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): 0.000232 Pa (1.74E-006 mm Hg) Log Koa (Koawin est ): 12.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 0.832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.318 Mackay model : 0.508 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0749 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.7349 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.841 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): 0.413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3143 Log Koc: 3.497 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 = 2.423 (BCF = 264.8) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 8.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+007 hours (4.871E+005 days) Half-Life from Model Lake : 1.275E+008 hours (5.314E+006 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00094 3.34 1000 Water 10.9 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.96 8.1e+003 0 Persistence Time: 1.89e+003 hr
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