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- Double-bond stereo
(3E)-4-Cyclohexyl-2-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-3-butenoic acid
CC(C)(C)OC(=O)N1CCN(CC1)C(/C=C/C2CCCCC2)C(=O)O
InChI=1S/C19H32N2O4/c1-19(2,3)25-18(24)21-13-11-20(12-14-21)16(17(22)23)10-9-15-7-5-4-6-8-15/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,23)/b10-9+
ALAMTNODLVYHHG-MDZDMXLPSA-N
CSID:17345416, http://www.chemspider.com/Chemical-Structure.17345416.html (accessed 12:46, May 11, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.28 (Adapted Stein & Brown method) Melting Pt (deg C): 310.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-012 (Modified Grain method) Subcooled liquid VP: 7.46E-009 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): 1.003 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.183E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3428 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2712 (weeks-months) Biowin4 (Primary Survey Model) : 3.4770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0631 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9785 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): 9.95E-007 Pa (7.46E-009 mm Hg) Log Koa (Koawin est ): 13.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: 8.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.2540 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 195.8539 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.682 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.655 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3014 Log Koc: 3.479 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 7.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+010 hours (6.37E+008 days) Half-Life from Model Lake : 1.668E+011 hours (6.949E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.000199 0.829 1000 Water 23.1 900 1000 Soil 76.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 1.42e+003 hr
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