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- Double-bond stereo
(2E)-3-(4-Isopropoxyphenyl)-N-[4-(2-methyl-2-propanyl)cyclohexyl]acrylamide
CC(C)Oc1ccc(cc1)/C=C/C(=O)NC2CCC(CC2)C(C)(C)C
InChI=1S/C22H33NO2/c1-16(2)25-20-13-6-17(7-14-20)8-15-21(24)23-19-11-9-18(10-12-19)22(3,4)5/h6-8,13-16,18-19H,9-12H2,1-5H3,(H,23,24)/b15-8+
PEDLLXWOKLJZGF-OVCLIPMQSA-N
CSID:13048262, http://www.chemspider.com/Chemical-Structure.13048262.html (accessed 23:37, Apr 25, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.23 (Adapted Stein & Brown method) Melting Pt (deg C): 192.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-009 (Modified Grain method) Subcooled liquid VP: 1.83E-007 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): 0.0268 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.414E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -7.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7421 Biowin2 (Non-Linear Model) : 0.7937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1156 (months ) Biowin4 (Primary Survey Model) : 3.4812 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1801 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3816 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): 2.44E-005 Pa (1.83E-007 mm Hg) Log Koa (Koawin est ): 14.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.123 Octanol/air (Koa) model: 37.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.816 Mackay model : 0.908 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.4234 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.0834 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.564 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): 0.862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.868E+004 Log Koc: 4.587 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 = 4.172 (BCF = 1.484e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 3.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+006 hours (1.326E+005 days) Half-Life from Model Lake : 3.472E+007 hours (1.446E+006 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.00487 2.88 1000 Water 1.85 1.44e+003 1000 Soil 44.3 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 5.38e+003 hr
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