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- Double-bond stereo
- 2 of 3 defined stereocentres
(1R,2R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
O=C(O[C@@H]1CC2CC[C@]1(C)C2(C)C)\C=C\c3ccc(O)c(OC)c3
InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+/t14?,17-,20+/m1/s1
PKAIECBWQZFYRP-FFNNORLSSA-N
CSID:9898906, http://www.chemspider.com/Chemical-Structure.9898906.html (accessed 05:20, Apr 24, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.62 (Adapted Stein & Brown method) Melting Pt (deg C): 166.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-008 (Modified Grain method) Subcooled liquid VP: 8.64E-007 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): 0.3028 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-011 atm-m3/mole Group Method: 6.58E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.365E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -8.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6443 Biowin2 (Non-Linear Model) : 0.8915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1832 (months ) Biowin4 (Primary Survey Model) : 3.4099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5903 Biowin6 (MITI Non-Linear Model): 0.2665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4346 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): 0.000115 Pa (8.64E-007 mm Hg) Log Koa (Koawin est ): 13.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.485 Mackay model : 0.676 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.5118 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 58.1718 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.312 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.206 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.64E+004 Log Koc: 4.667 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.952E-003 L/mol-sec Kb Half-Life at pH 8: 2.454 years Kb Half-Life at pH 7: 24.535 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.293 (BCF = 1963) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 6.58E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.617E+007 hours (6.739E+005 days) Half-Life from Model Lake : 1.764E+008 hours (7.352E+006 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.000519 3.93 1000 Water 5.39 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.74e+003 hr
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