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- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (1S,4Z,6E,10Z,14R)-7-isopropyl-10,14-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4-carboxylate
O=C(OC)\C2=C/C=C(\CC/C(=C\CC[C@]1(O[C@H]1CC2)C)C)C(C)C
InChI=1S/C21H32O3/c1-15(2)17-9-8-16(3)7-6-14-21(4)19(24-21)13-12-18(11-10-17)20(22)23-5/h7,10-11,15,19H,6,8-9,12-14H2,1-5H3/b16-7-,17-10+,18-11-/t19-,21+/m0/s1
DAHKLTNNCUHZKI-WKBIIJOBSA-N
CSID:9784412, http://www.chemspider.com/Chemical-Structure.9784412.html (accessed 19:00, Jul 6, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.92 (Adapted Stein & Brown method) Melting Pt (deg C): 133.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) Subcooled liquid VP: 1.54E-005 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): 0.008353 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6142 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.494E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -3.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2321 Biowin2 (Non-Linear Model) : 0.0581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3838 (weeks-months) Biowin4 (Primary Survey Model) : 3.4338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2366 Biowin6 (MITI Non-Linear Model): 0.0492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0485 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): 0.00205 Pa (1.54E-005 mm Hg) Log Koa (Koawin est ): 10.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00146 Octanol/air (Koa) model: 0.00793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0501 Mackay model : 0.105 Octanol/air (Koa) model: 0.388 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.0523 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 265.446228 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.217 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.221E+004 Log Koc: 4.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Total Ka (acid-catalyzed) at 25 deg C : 1.050E+001 L/mol-sec Ka Half-Life at pH 7: 7.640 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.688 (BCF = 4.872e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 7.58E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 142.7 hours (5.946 days) Half-Life from Model Lake : 1710 hours (71.24 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.00154 0.0962 1000 Water 2.15 900 1000 Soil 28.9 1.8e+003 1000 Sediment 69 8.1e+003 0 Persistence Time: 3e+003 hr
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