Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (6E,7R)-7-hydroxy-1,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-6,7-dihydrocyclopenta[c]pyran-5-carboxylate
CCCCCC[C@H](C)C(=O)/C=C/1\C(=C2C=COC(=C2[C@]1(C)O)C)C(=O)OC
InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)18(23)13-17-19(21(24)26-5)16-11-12-27-15(3)20(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3/b17-13+/t14-,22+/m0/s1
DYUPDLYFDGWNBP-TVXHFNGESA-N
CSID:9090992, http://www.chemspider.com/Chemical-Structure.9090992.html (accessed 23:22, Apr 23, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.01 (Adapted Stein & Brown method) Melting Pt (deg C): 190.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-011 (Modified Grain method) Subcooled liquid VP: 4.31E-009 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): 1.138 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -9.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3274 Biowin2 (Non-Linear Model) : 0.1201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5669 (weeks-months) Biowin4 (Primary Survey Model) : 3.6201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3457 Biowin6 (MITI Non-Linear Model): 0.0770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9475 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): 5.75E-007 Pa (4.31E-009 mm Hg) Log Koa (Koawin est ): 14.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22 Octanol/air (Koa) model: 43.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.6685 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.122500 E-17 cm3/molecule-sec Half-Life = 0.540 Days (at 7E11 mol/cm3) Half-Life = 12.958 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.6 Log Koc: 2.063 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 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.994 (BCF = 986.6) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 8.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+008 hours (5.426E+006 days) Half-Life from Model Lake : 1.421E+009 hours (5.92E+007 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0105 1.07 1000 Water 10.2 900 1000 Soil 74.8 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 1.81e+003 hr
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