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- Double-bond stereo
- 2 of 3 defined stereocentres
(1R,2R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (2Z)-3-(4-hydroxyphenyl)acrylate
O=C(O[C@@H]1CC2CC[C@]1(C)C2(C)C)/C=C\c3ccc(O)cc3
InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6-/t14?,16-,19+/m1/s1
QDCGSCBAIQIGDY-YQLFHOCZSA-N
CSID:8170564, http://www.chemspider.com/Chemical-Structure.8170564.html (accessed 22:40, May 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.97 (Adapted Stein & Brown method) Melting Pt (deg C): 145.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-007 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 1.227 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: 8.10E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.958E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -7.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5267 Biowin2 (Non-Linear Model) : 0.5707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3077 (weeks-months) Biowin4 (Primary Survey Model) : 3.3761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4922 Biowin6 (MITI Non-Linear Model): 0.2030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6284 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): 0.000484 Pa (3.63E-006 mm Hg) Log Koa (Koawin est ): 12.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0062 Octanol/air (Koa) model: 1.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.331 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9119 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.5719 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.179 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.085 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): 0.257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.386E+004 Log Koc: 4.805 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 = 3.428 (BCF = 2677) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 8.1E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.253E+007 hours (5.22E+005 days) Half-Life from Model Lake : 1.367E+008 hours (5.695E+006 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 0.000538 3.74 1000 Water 6.23 900 1000 Soil 63.5 1.8e+003 1000 Sediment 30.3 8.1e+003 0 Persistence Time: 2.58e+003 hr
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