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- 3 of 3 defined stereocentres
(1R)-2-Methyl-4-oxo-3-(2-propyn-1-yl)-2-cyclopenten-1-yl (1S,3S)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC1=C(C(=O)C[C@H]1OC(=O)[C@H]2[C@@H](C2(C)C)C=C(C)C)CC#C
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16+,17+/m0/s1
SMKRKQBMYOFFMU-USXIJHARSA-N
CSID:17215902, http://www.chemspider.com/Chemical-Structure.17215902.html (accessed 13:53, Jun 14, 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) = 4.88 Log Kow (Exper. database match) = 4.49 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.95 (Adapted Stein & Brown method) Melting Pt (deg C): 140.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): >313.5 @ 760 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.788 log Kow used: 4.49 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56444 mg/L Wat Sol (Exper. database match) = 8.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.925E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (exp database) Log Kaw used: -5.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6016 Biowin2 (Non-Linear Model) : 0.6562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4409 (weeks-months) Biowin4 (Primary Survey Model) : 3.4676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4623 Biowin6 (MITI Non-Linear Model): 0.1126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1652 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): 0.00357 Pa (2.68E-005 mm Hg) Log Koa (Koawin est ): 9.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00084 Octanol/air (Koa) model: 0.00182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0294 Mackay model : 0.0629 Octanol/air (Koa) model: 0.127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.9525 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.062370 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.122 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3076 Log Koc: 3.488 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.024E-003 L/mol-sec Kb Half-Life at pH 8: 2.434 years Kb Half-Life at pH 7: 24.338 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.107 (BCF = 12.8) log Kow used: 4.49 (expkow database) Volatilization from Water: Henry LC: 1.02E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9950 hours (414.6 days) Half-Life from Model Lake : 1.087E+005 hours (4529 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.00979 0.244 1000 Water 15.3 900 1000 Soil 73.5 1.8e+003 1000 Sediment 11.2 8.1e+003 0 Persistence Time: 1.18e+003 hr
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