- Double-bond stereo
Methyl (2Z)-3-(1-hydroxycyclohexyl)-3-phenoxyacrylate
COC(=O)/C=C(/C1(CCCCC1)O)\Oc2ccccc2
InChI=1S/C16H20O4/c1-19-15(17)12-14(16(18)10-6-3-7-11-16)20-13-8-4-2-5-9-13/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3/b14-12-
QVIBQBZKOMPIIN-OWBHPGMISA-N
CSID:4653915, http://www.chemspider.com/Chemical-Structure.4653915.html (accessed 10:41, Apr 19, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.49 (Adapted Stein & Brown method) Melting Pt (deg C): 123.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 99.67 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 882.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.903E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8662 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4805 (weeks-months) Biowin4 (Primary Survey Model) : 3.6066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6430 Biowin6 (MITI Non-Linear Model): 0.6335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1604 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 11.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 0.0294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2468 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 189.2 Log Koc: 2.277 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.768 (BCF = 58.6) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 3.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.94E+006 hours (1.225E+005 days) Half-Life from Model Lake : 3.208E+007 hours (1.337E+006 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00456 3.5 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.454 8.1e+003 0 Persistence Time: 1.77e+003 hr
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