Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,2R,6E,7S,10S,11R)-6-[(2E)-4-Hydroxy-4-methyl-2-penten-1-ylidene]-10-methyl-4,12-dioxatetracyclo[9.2.2.0~1,10~.0~2,7~]pentadecan-3-one
C[C@]12CC[C@H]\3[C@H]([C@@]14CC[C@@H]2OC4)C(=O)OC/C3=C/C=C/C(C)(C)O
InChI=1S/C20H28O4/c1-18(2,22)8-4-5-13-11-23-17(21)16-14(13)6-9-19(3)15-7-10-20(16,19)12-24-15/h4-5,8,14-16,22H,6-7,9-12H2,1-3H3/b8-4+,13-5-/t14-,15+,16+,19-,20+/m1/s1
FDVSHKRQJPJSRX-GJZGAFOISA-N
CSID:9556912, http://www.chemspider.com/Chemical-Structure.9556912.html (accessed 03:51, Jul 4, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.36 (Adapted Stein & Brown method) Melting Pt (deg C): 173.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-010 (Modified Grain method) Subcooled liquid VP: 1.1E-008 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): 339.8 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.119E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -8.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1357 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9597 (months ) Biowin4 (Primary Survey Model) : 3.1270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4467 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3130 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): 1.47E-006 Pa (1.1E-008 mm Hg) Log Koa (Koawin est ): 11.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.1333 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 333.1 Log Koc: 2.523 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 = 0.992 (BCF = 9.812) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.322E+007 hours (1.801E+006 days) Half-Life from Model Lake : 4.715E+008 hours (1.964E+007 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.00847 0.482 1000 Water 22 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 1.57e+003 hr
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