- Double-bond stereo
- 1 of 1 defined stereocentres
3-{(2E,6E)-9-[(2S)-3,3-Dimethyl-2-oxiranyl]-3,7-dimethyl-2,6-nonadien-1-yl}-2-hydroxy-6-(3-pyridinyl)-4H-pyran-4-one
O=C/1\C=C(/OC(\O)=C\1C/C=C(\C)CC/C=C(/CC[C@@H]2OC2(C)C)C)c3cccnc3
InChI=1S/C25H31NO4/c1-17(7-5-8-18(2)11-13-23-25(3,4)30-23)10-12-20-21(27)15-22(29-24(20)28)19-9-6-14-26-16-19/h6,8-10,14-16,23,28H,5,7,11-13H2,1-4H3/b17-10+,18-8+/t23-/m0/s1
VZXLEPQTSZOSBL-AWVGLTPVSA-N
CSID:9903971, http://www.chemspider.com/Chemical-Structure.9903971.html (accessed 23:25, Apr 17, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.09 (Adapted Stein & Brown method) Melting Pt (deg C): 231.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-014 (Modified Grain method) Subcooled liquid VP: 1.09E-011 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): 0.06733 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.274E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -12.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3151 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9880 (months ) Biowin4 (Primary Survey Model) : 3.1725 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1223 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3819 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): 1.45E-009 Pa (1.09E-011 mm Hg) Log Koa (Koawin est ): 17.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+003 Octanol/air (Koa) model: 2.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.2393 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 101.750000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.219 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 400.4 Log Koc: 2.602 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec Ka Half-Life at pH 7: 55.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.446 (BCF = 2795) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 6.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.884E+011 hours (7.849E+009 days) Half-Life from Model Lake : 2.055E+012 hours (8.562E+010 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.00154 0.214 1000 Water 5.25 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 35.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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