- Double-bond stereo
- 4 of 4 defined stereocentres
(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-Tetramethyloctahydro-5H-inden-5-ylidene]ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate
C[C@@H]1CC[C@@]2([C@]1(CC/C(=C/COC(=O)/C=C/c3ccc(c(c3)O)O)/[C@H]2C)C)C
InChI=1S/C24H32O4/c1-16-9-12-24(4)17(2)19(10-13-23(16,24)3)11-14-28-22(27)8-6-18-5-7-20(25)21(26)15-18/h5-8,11,15-17,25-26H,9-10,12-14H2,1-4H3/b8-6+,19-11-/t16-,17-,23+,24+/m1/s1
AFTXHVWTXMMGNO-KWMWQKORSA-N
CSID:4581467, http://www.chemspider.com/Chemical-Structure.4581467.html (accessed 16:02, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.50 (Adapted Stein & Brown method) Melting Pt (deg C): 205.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.02111 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.865E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -10.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6024 Biowin2 (Non-Linear Model) : 0.4997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1782 (months ) Biowin4 (Primary Survey Model) : 3.2944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3737 Biowin6 (MITI Non-Linear Model): 0.0622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6994 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 17.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 8.69E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.2892 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.9492 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.904 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.610 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.077E+006 Log Koc: 6.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec Kb Half-Life at pH 8: 246.821 days Kb Half-Life at pH 7: 6.758 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.563 (BCF = 3.656e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 4.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.402E+009 hours (1.001E+008 days) Half-Life from Model Lake : 2.62E+010 hours (1.092E+009 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.000677 0.466 1000 Water 1.4 1.44e+003 1000 Soil 41.8 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 5.78e+003 hr
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