Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1R,2S,3S,6Z,7S,9R,10R,13R)-6-Ethylidene-1,9,12,12-tetramethyl-13-vinyl-4,8-dioxatetracyclo[8.3.1.0~2,9~.0~3,7~]tetradecane-5,11-dione
C/C=C\1/[C@H]2[C@H]([C@@H]3[C@@]4(C[C@H]([C@@]3(O2)C)C(=O)C([C@@H]4C=C)(C)C)C)OC1=O
InChI=1S/C20H26O4/c1-7-10-13-14(23-17(10)22)15-19(5)9-11(20(15,6)24-13)16(21)18(3,4)12(19)8-2/h7-8,11-15H,2,9H2,1,3-6H3/b10-7-/t11-,12-,13-,14+,15+,19+,20-/m0/s1
WYOPVCJAKMHFLL-AWFQMRMFSA-N
CSID:4948228, http://www.chemspider.com/Chemical-Structure.4948228.html (accessed 04:37, Jun 1, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.68 (Adapted Stein & Brown method) Melting Pt (deg C): 172.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-008 (Modified Grain method) Subcooled liquid VP: 1.56E-006 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): 97.63 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.062E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -8.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1279 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9417 (months ) Biowin4 (Primary Survey Model) : 3.1077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5037 Biowin6 (MITI Non-Linear Model): 0.0550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2586 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): 0.000208 Pa (1.56E-006 mm Hg) Log Koa (Koawin est ): 10.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0144 Octanol/air (Koa) model: 0.00746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.343 Mackay model : 0.536 Octanol/air (Koa) model: 0.374 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8307 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.478 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 521.7 Log Koc: 2.717 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 = 1.031 (BCF = 10.74) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 1.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.442E+006 hours (3.101E+005 days) Half-Life from Model Lake : 8.119E+007 hours (3.383E+006 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 0.00149 1.54 1000 Water 18.4 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.1e+003 hr
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