- Double-bond stereo
- 3 of 3 defined stereocentres
(1S)-2-Methyl-4-oxo-3-[(2E)-2,4-pentadien-1-yl]-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+/t16-,18+,19+/m1/s1
VJFUPGQZSXIULQ-QYVAASDLSA-N
CSID:4938340, http://www.chemspider.com/Chemical-Structure.4938340.html (accessed 08:54, Nov 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, 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) = 5.33 Log Kow (Exper. database match) = 4.30 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.81 (Adapted Stein & Brown method) Melting Pt (deg C): 132.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-007 (Modified Grain method) BP (exp database): 200 @ 0.1 mm Hg deg C VP (exp database): 3.98E-07 mm Hg at 25 deg C Subcooled liquid VP: 4.56E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9624 log Kow used: 4.30 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.049E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (exp database) Log Kaw used: -7.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7415 Biowin2 (Non-Linear Model) : 0.9759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4219 (weeks-months) Biowin4 (Primary Survey Model) : 3.5926 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6225 Biowin6 (MITI Non-Linear Model): 0.1742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3610 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): 0.000608 Pa (4.56E-006 mm Hg) Log Koa (Koawin est ): 11.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00493 Octanol/air (Koa) model: 0.162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.151 Mackay model : 0.283 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.5491 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 60.713120 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.181 Min Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3027 Log Koc: 3.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.109E-002 L/mol-sec Kb Half-Life at pH 8: 1.980 years Kb Half-Life at pH 7: 19.799 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.961 (BCF = 9.141) log Kow used: 4.30 (expkow database) Volatilization from Water: Henry LC: 7.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+006 hours (6.371E+004 days) Half-Life from Model Lake : 1.668E+007 hours (6.95E+005 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.00466 0.317 1000 Water 12.5 900 1000 Soil 81.6 1.8e+003 1000 Sediment 5.91 8.1e+003 0 Persistence Time: 1.55e+003 hr
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