Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyl-2-oxiranyl]-3-methyl-2,6-nonadienoate
CC/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1[C@](O1)(C)CC
InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1
RQIDGZHMTWSMMC-TZNPKLQUSA-N
CSID:9372240, http://www.chemspider.com/Chemical-Structure.9372240.html (accessed 16:32, May 11, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.42 (Adapted Stein & Brown method) Melting Pt (deg C): 87.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-005 (Modified Grain method) Subcooled liquid VP: 0.000169 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): 0.1288 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-006 atm-m3/mole Group Method: 3.70E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.266E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -3.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2503 Biowin2 (Non-Linear Model) : 0.0957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4679 (weeks-months) Biowin4 (Primary Survey Model) : 3.4887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5724 Biowin6 (MITI Non-Linear Model): 0.3464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0669 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): 0.0225 Pa (0.000169 mm Hg) Log Koa (Koawin est ): 9.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000133 Octanol/air (Koa) model: 0.000512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00479 Mackay model : 0.0105 Octanol/air (Koa) model: 0.0393 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.5606 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.998 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2181 Log Koc: 3.339 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Total Ka (acid-catalyzed) at 25 deg C : 1.355E+000 L/mol-sec Ka Half-Life at pH 7: 59.219 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.819 (BCF = 6587) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 8.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 117.4 hours (4.89 days) Half-Life from Model Lake : 1424 hours (59.34 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.74 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00916 0.429 1000 Water 4.71 900 1000 Soil 38 1.8e+003 1000 Sediment 57.3 8.1e+003 0 Persistence Time: 2.28e+003 hr
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