- Double-bond stereo
- 4 of 4 defined stereocentres
2-Methoxy-3,5-dimethyl-6-{(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(2E)-2-penten-2-yl]bicyclo[3.1.0]hex-2-en-6-yl}-4H-pyran-4-one
CC/C=C(\C)/[C@@H]1[C@@H]2[C@@]([C@@]2(C)C3=C(C(=O)C(=C(O3)OC)C)C)(C=C1C)C
InChI=1S/C22H30O3/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19-14(4)17(23)15(5)20(24-8)25-19/h10-11,16,18H,9H2,1-8H3/b12-10+/t16-,18+,21-,22+/m0/s1
MKULNXUVQXEUEY-UXCDBTPASA-N
CSID:9946934, http://www.chemspider.com/Chemical-Structure.9946934.html (accessed 19:30, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.65 (Adapted Stein & Brown method) Melting Pt (deg C): 163.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-007 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.006527 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.886E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -2.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4713 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9783 (months ) Biowin4 (Primary Survey Model) : 3.0050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0391 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4175 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): 0.00149 Pa (1.12E-005 mm Hg) Log Koa (Koawin est ): 9.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00201 Octanol/air (Koa) model: 0.00134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0677 Mackay model : 0.138 Octanol/air (Koa) model: 0.0966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.7328 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.872 Min Ozone Reaction: OVERALL Ozone Rate Constant = 57.218750 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 28.841 Min Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1094 Log Koc: 3.039 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.738 (BCF = 5.475e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 5.04E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.39 hours Half-Life from Model Lake : 410.3 hours (17.1 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00342 0.321 1000 Water 1.56 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.53e+003 hr
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