Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1R,3R,4S,7Z,11S,12S,13S)-3,4,7,11-Tetramethyl-14,18-dioxatetracyclo[9.6.1.0~4,16~.0~13,17~]octadeca-7,16-diene-12,13-diol
C[C@@H]1C[C@@H]2C3=C4[C@]1(CC/C(=C\CC[C@](O2)([C@@H]([C@]3(OC4)O)O)C)/C)C
InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6-/t13-,15-,17+,18+,19+,20+/m1/s1
ABEFPCRGBOFMDC-OSERUOPNSA-N
CSID:4948105, http://www.chemspider.com/Chemical-Structure.4948105.html (accessed 02:18, Apr 24, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.12 (Adapted Stein & Brown method) Melting Pt (deg C): 178.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-010 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 2.386 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1011.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.367E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -8.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4995 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9663 (months ) Biowin4 (Primary Survey Model) : 3.0148 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2476 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5419 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 12.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 0.964 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.6369 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.554 Min Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! 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 : 10.34 Log Koc: 1.015 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 = 2.463 (BCF = 290.3) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 8.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.335E+007 hours (5.563E+005 days) Half-Life from Model Lake : 1.456E+008 hours (6.069E+006 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.00722 0.327 1000 Water 12.1 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 4.75 1.3e+004 0 Persistence Time: 1.86e+003 hr
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