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- Double-bond stereo
3-(1,3-Dioxolan-2-yl)propyl (2E)-3-(2-{[(benzyloxy)carbonyl]amino}-6-pentyl-3-cyclohexen-1-yl)acrylate
CCCCCC1CC=CC(C1/C=C/C(=O)OCCCC2OCCO2)NC(=O)OCc3ccccc3
InChI=1S/C28H39NO6/c1-2-3-5-12-23-13-8-14-25(29-28(31)35-21-22-10-6-4-7-11-22)24(23)16-17-26(30)32-18-9-15-27-33-19-20-34-27/h4,6-8,10-11,14,16-17,23-25,27H,2-3,5,9,12-13,15,18-21H2,1H3,(H,29,31)/b17-16+
UIBOKUYWZZWOLS-WUKNDPDISA-N
CSID:4746778, http://www.chemspider.com/Chemical-Structure.4746778.html (accessed 15:08, Apr 26, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.16 (Adapted Stein & Brown method) Melting Pt (deg C): 211.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-011 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.002067 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -11.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3119 Biowin2 (Non-Linear Model) : 0.1177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5225 (weeks-months) Biowin4 (Primary Survey Model) : 3.8242 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0360 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4846 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): 4.4E-007 Pa (3.3E-009 mm Hg) Log Koa (Koawin est ): 18.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82 Octanol/air (Koa) model: 3.62E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.5376 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.1976 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.926 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.712E+004 Log Koc: 4.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.648E-003 L/mol-sec Kb Half-Life at pH 8: 2.872 years Kb Half-Life at pH 7: 28.718 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.878 (BCF = 754.5) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 6.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2E+010 hours (8.335E+008 days) Half-Life from Model Lake : 2.182E+011 hours (9.093E+009 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 8.52e-005 0.777 1000 Water 2.08 900 1000 Soil 42.6 1.8e+003 1000 Sediment 55.3 8.1e+003 0 Persistence Time: 3.85e+003 hr
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