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- Double-bond stereo
(2E)-3-(4-Isopropylphenyl)-N-(2-methylcyclohexyl)acrylamide
CC1CCCCC1NC(=O)/C=C/c2ccc(cc2)C(C)C
InChI=1S/C19H27NO/c1-14(2)17-11-8-16(9-12-17)10-13-19(21)20-18-7-5-4-6-15(18)3/h8-15,18H,4-7H2,1-3H3,(H,20,21)/b13-10+
CBCACCJZHCLRGB-JLHYYAGUSA-N
CSID:4648754, http://www.chemspider.com/Chemical-Structure.4648754.html (accessed 02:59, May 6, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.96 (Adapted Stein & Brown method) Melting Pt (deg C): 164.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-008 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.3432 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.570E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -6.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8765 Biowin2 (Non-Linear Model) : 0.9024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4393 (weeks-months) Biowin4 (Primary Survey Model) : 3.5728 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1301 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9818 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 12.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 0.594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6518 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 55.3118 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.321 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): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.18E+004 Log Koc: 4.339 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 = 3.482 (BCF = 3032) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.637E+005 hours (1.515E+004 days) Half-Life from Model Lake : 3.967E+006 hours (1.653E+005 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.0192 4.11 1000 Water 6.21 900 1000 Soil 59.1 1.8e+003 1000 Sediment 34.6 8.1e+003 0 Persistence Time: 2.45e+003 hr
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