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- Double-bond stereo
5'-(1,4-Dioxaspiro[4.5]dec-2-yl)tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxol]-6'-yl (2E)-3-phenylacrylate
c1ccc(cc1)/C=C/C(=O)OC2C(OC3C2OC4(O3)CCCCC4)C5COC6(O5)CCCCC6
InChI=1S/C27H34O7/c28-21(13-12-19-10-4-1-5-11-19)30-23-22(20-18-29-26(32-20)14-6-2-7-15-26)31-25-24(23)33-27(34-25)16-8-3-9-17-27/h1,4-5,10-13,20,22-25H,2-3,6-9,14-18H2/b13-12+
YMNWZTLIICAIHI-OUKQBFOZSA-N
CSID:4660862, http://www.chemspider.com/Chemical-Structure.4660862.html (accessed 04:21, Jun 7, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.01 (Adapted Stein & Brown method) Melting Pt (deg C): 228.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-011 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 0.005696 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.859E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -13.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2789 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8539 (months ) Biowin4 (Primary Survey Model) : 3.0471 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1312 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4757 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): 5.29E-007 Pa (3.97E-009 mm Hg) Log Koa (Koawin est ): 20.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67 Octanol/air (Koa) model: 3.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4526 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 90.1126 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.468 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.424 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 69.13 Log Koc: 1.840 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec Kb Half-Life at pH 8: 2.579 years Kb Half-Life at pH 7: 25.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.067 (BCF = 1.167e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 2.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.425E+012 hours (1.844E+011 days) Half-Life from Model Lake : 4.828E+013 hours (2.012E+012 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 2.4e-007 2.64 1000 Water 2 1.44e+003 1000 Soil 47.7 2.88e+003 1000 Sediment 50.3 1.3e+004 0 Persistence Time: 5.51e+003 hr
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